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

C13H11N3O4 — CID 62110473

IUPAC2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
SMILESO=C(O)C(Nc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H11N3O4/c17-13(18)11(9-5-2-1-3-6-9)15-12-10(16(19)20)7-4-8-14-12/h1-8,11H,(H,14,15)(H,17,18)
InChIKeyXGBOWJAWSKAYEQ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.23
Rot. Bonds5

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

2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid (PubChem CID 62110473) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
PubChem CID62110473
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
SMILESO=C(O)C(Nc1ncccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H11N3O4/c17-13(18)11(9-5-2-1-3-6-9)15-12-10(16(19)20)7-4-8-14-12/h1-8,11H,(H,14,15)(H,17,18)
InChIKeyXGBOWJAWSKAYEQ-UHFFFAOYSA-N
XLogP2.23
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.23
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

3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
2-[(3-carbamoyl-2-pyridinyl)amino]-2-phenylacetic acid
CID 62109131
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 51107792
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
3-nitro-N-(3-phenylbutyl)pyridin-2-amine
CID 62404040
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid (CID 62110473) is 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid is O=C(O)C(Nc1ncccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid?
The InChIKey is XGBOWJAWSKAYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)11(9-5-2-1-3-6-9)15-12-10(16(19)20)7-4-8-14-12/h1-8,11H,(H,14,15)(H,17,18).
What are the key properties of 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid?
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid has a molecular weight of 273.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 62110473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).