3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid

C14H13N3O4 — CID 13214598

IUPAC3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11(10-5-2-1-3-6-10)9-16-13-12(17(20)21)7-4-8-15-13/h1-8,11H,9H2,(H,15,16)(H,18,19)
InChIKeyYYFNKZQYYHDLPV-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.27
Rot. Bonds6

About 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid

3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid (PubChem CID 13214598) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
PubChem CID13214598
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11(10-5-2-1-3-6-10)9-16-13-12(17(20)21)7-4-8-15-13/h1-8,11H,9H2,(H,15,16)(H,18,19)
InChIKeyYYFNKZQYYHDLPV-UHFFFAOYSA-N
XLogP2.27
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.27
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

2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
CID 62877447
2-[[hydroxy(methyl)boranyl]amino]-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 22954656
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-nitropyridin-2-amine
CID 9112683
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
(2R)-2-N-benzyl-3,3,3-trifluoro-1-N-(3-nitro-2-pyridinyl)propane-1,2-diamine
CID 124743986

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid (CID 13214598) is 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid is O=C(O)C(CNc1ncccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid?
The InChIKey is YYFNKZQYYHDLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)11(10-5-2-1-3-6-10)9-16-13-12(17(20)21)7-4-8-15-13/h1-8,11H,9H2,(H,15,16)(H,18,19).
What are the key properties of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid?
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 13214598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).