Home > Compound List > Compound details
36847-90-2 molecular structure
click picture or here to close

3-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid

ChemBase ID: 85531
Molecular Formular: C10H8N2O5
Molecular Mass: 236.18092
Monoisotopic Mass: 236.04332137
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1)NC(=O)/C=C/C(=O)O)[O-]
Canonical SMILES:
O=C(Nc1cccc(c1)[N+](=O)[O-])/C=C/C(=O)O
InChI:
InChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)
InChIKey:
MZRKEXUFISGDKS-UHFFFAOYSA-N

Cite this record

CBID:85531 http://www.chembase.cn/molecule-85531.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
IUPAC Traditional name
3-[(3-nitrophenyl)carbamoyl]prop-2-enoic acid
Synonyms
4-(3-nitroanilino)-4-oxobut-2-enoic acid
CAS Number
36847-90-2
MDL Number
MFCD00031223
PubChem SID
162072647
PubChem CID
668200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28526 external link Add to cart Please log in.
Data Source Data ID
PubChem 668200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3505676  H Acceptors
H Donor LogD (pH = 5.5) -1.6650795 
LogD (pH = 7.4) -2.1831787  Log P 1.3333718 
Molar Refractivity 60.209 cm3 Polarizability 21.187479 Å3
Polar Surface Area 112.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle