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310430-89-8 molecular structure
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1-amino-3-methyl-1H-pyrrole-2-carbonitrile

ChemBase ID: 292624
Molecular Formular: C6H7N3
Molecular Mass: 121.13988
Monoisotopic Mass: 121.06399724
SMILES and InChIs

SMILES:
Cc1c(C#N)n(N)cc1
Canonical SMILES:
N#Cc1c(C)ccn1N
InChI:
InChI=1S/C6H7N3/c1-5-2-3-9(8)6(5)4-7/h2-3H,8H2,1H3
InChIKey:
QKCSJWQVCNJXDZ-UHFFFAOYSA-N

Cite this record

CBID:292624 http://www.chembase.cn/molecule-292624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-methyl-1H-pyrrole-2-carbonitrile
IUPAC Traditional name
1-amino-3-methylpyrrole-2-carbonitrile
Synonyms
1-Amino-3-methyl-1H-pyrrole-2-carbonitrile
CAS Number
310430-89-8
PubChem SID
180678155
PubChem CID
21945859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241498 Please log in.
Data Source Data ID
PubChem 21945859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3769293  LogD (pH = 7.4) 0.3770481 
Log P 0.37704962  Molar Refractivity 37.3519 cm3
Polarizability 12.763053 Å3 Polar Surface Area 54.74 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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