3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid

C14H13N3O4 — CID 62877447

IUPAC3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNc1ccncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11(10-4-2-1-3-5-10)8-16-12-6-7-15-9-13(12)17(20)21/h1-7,9,11H,8H2,(H,15,16)(H,18,19)
InChIKeyDLNUARVYQXSANG-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.27
Rot. Bonds6

About 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid

3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid (PubChem CID 62877447) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
PubChem CID62877447
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
SMILESO=C(O)C(CNc1ccncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11(10-4-2-1-3-5-10)8-16-12-6-7-15-9-13(12)17(20)21/h1-7,9,11H,8H2,(H,15,16)(H,18,19)
InChIKeyDLNUARVYQXSANG-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

3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
CID 91754130
1,1-difluoro-3-[(3-nitro-4-pyridinyl)amino]propan-2-ol
CID 103731329
1-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]ethanol
CID 63239113
2-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521
N-(2-chloroprop-2-enyl)-3-nitropyridin-4-amine
CID 115637264
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
2-[1-[[(3-nitro-4-pyridinyl)amino]methyl]cyclobutyl]acetic acid
CID 81160976

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid (CID 62877447) is 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid is O=C(O)C(CNc1ccncc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid?
The InChIKey is DLNUARVYQXSANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)11(10-4-2-1-3-5-10)8-16-12-6-7-15-9-13(12)17(20)21/h1-7,9,11H,8H2,(H,15,16)(H,18,19).
What are the key properties of 3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid?
3-[(3-nitro-4-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-4-pyridinyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 62877447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).