2-cyano-3-(4-nitrophenyl)propanoate

C10H7N2O4- — CID 20500779

IUPAC2-cyano-3-(4-nitrophenyl)propanoate
SMILESN#CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C10H8N2O4/c11-6-8(10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5H2,(H,13,14)/p-1
InChIKeyUZHJUJYELFESMC-UHFFFAOYSA-M
MW219.18 g/mol
LogP0.03
Rot. Bonds4

About 2-cyano-3-(4-nitrophenyl)propanoate

2-cyano-3-(4-nitrophenyl)propanoate (PubChem CID 20500779) has the molecular formula C10H7N2O4- and a molecular weight of 219.18 g/mol. Its IUPAC name is 2-cyano-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Name2-cyano-3-(4-nitrophenyl)propanoate
PubChem CID20500779
Molecular FormulaC10H7N2O4-
Molecular Weight219.18 g/mol
Exact Mass219.04
IUPAC Name2-cyano-3-(4-nitrophenyl)propanoate
SMILESN#CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C10H8N2O4/c11-6-8(10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5H2,(H,13,14)/p-1
InChIKeyUZHJUJYELFESMC-UHFFFAOYSA-M
XLogP0.03
TPSA107.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(4-nitrophenyl)propanamide
CID 23829421
(2S)-2-cyano-3-phenylpropanoate
CID 6928308
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
CID 82139681
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
3-(4-nitrophenyl)propanoate
CID 6923582

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-nitrophenyl)propanoate?
The IUPAC name of 2-cyano-3-(4-nitrophenyl)propanoate (CID 20500779) is 2-cyano-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for 2-cyano-3-(4-nitrophenyl)propanoate?
The canonical SMILES for 2-cyano-3-(4-nitrophenyl)propanoate is N#CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of 2-cyano-3-(4-nitrophenyl)propanoate?
The InChIKey is UZHJUJYELFESMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O4/c11-6-8(10(13)14)5-7-1-3-9(4-2-7)12(15)16/h1-4,8H,5H2,(H,13,14)/p-1.
What are the key properties of 2-cyano-3-(4-nitrophenyl)propanoate?
2-cyano-3-(4-nitrophenyl)propanoate has a molecular weight of 219.18 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 20500779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).