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22120-89-4 molecular structure
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ethyl 3-formyl-5-nitro-1H-indole-2-carboxylate

ChemBase ID: 813049
Molecular Formular: C12H10N2O5
Molecular Mass: 262.2182
Monoisotopic Mass: 262.05897143
SMILES and InChIs

SMILES:
c1(c(c2cc(ccc2[nH]1)[N+](=O)[O-])C=O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C12H10N2O5/c1-2-19-12(16)11-9(6-15)8-5-7(14(17)18)3-4-10(8)13-11/h3-6,13H,2H2,1H3
InChIKey:
ZCYQFJANDPSILP-UHFFFAOYSA-N

Cite this record

CBID:813049 http://www.chembase.cn/molecule-813049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-formyl-5-nitro-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 3-formyl-5-nitro-1H-indole-2-carboxylate
Synonyms
3-FORMYL-5-NITRO-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER
CAS Number
22120-89-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33866 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33866 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9761286  H Acceptors
H Donor LogD (pH = 5.5) 2.0035095 
LogD (pH = 7.4) 1.9164566  Log P 2.0047803 
Molar Refractivity 66.7004 cm3 Polarizability 25.622284 Å3
Polar Surface Area 102.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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