2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid

C10H9N3O4 — CID 141330960

IUPAC2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(CC(N)C(=O)O)c1
InChIInChI=1S/C10H9N3O4/c11-5-6-1-2-9(13(16)17)7(3-6)4-8(12)10(14)15/h1-3,8H,4,12H2,(H,14,15)
InChIKeyFXOSULASHPBDSH-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.42
Rot. Bonds4

About 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid

2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid (PubChem CID 141330960) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
PubChem CID141330960
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(CC(N)C(=O)O)c1
InChIInChI=1S/C10H9N3O4/c11-5-6-1-2-9(13(16)17)7(3-6)4-8(12)10(14)15/h1-3,8H,4,12H2,(H,14,15)
InChIKeyFXOSULASHPBDSH-UHFFFAOYSA-N
XLogP0.42
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.42
H-Bond Donors ≤ 52
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

(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
3-butyl-4-nitrobenzonitrile
CID 121217279
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
(2S)-2-amino-3-[5-(2-chlorophenoxy)-2-nitrophenyl]propanoic acid
CID 68781640
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
3-amino-4-nitrobenzonitrile
CID 11491982
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
CID 104713069
2-amino-3-(3,4-dihydroxy-5-nitrophenyl)propanoic acid
CID 19389246

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid?
The IUPAC name of 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid (CID 141330960) is 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid is N#Cc1ccc([N+](=O)[O-])c(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid?
The InChIKey is FXOSULASHPBDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-5-6-1-2-9(13(16)17)7(3-6)4-8(12)10(14)15/h1-3,8H,4,12H2,(H,14,15).
What are the key properties of 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid?
2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid has a molecular weight of 235.20 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-cyano-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 141330960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).