4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid

C14H13N3O4 — CID 43665841

IUPAC4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11-3-1-10(2-4-11)7-8-15-12-5-6-13(16-9-12)17(20)21/h1-6,9,15H,7-8H2,(H,18,19)
InChIKeyCKTIEAYCKVAFLU-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.34
Rot. Bonds6

About 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid

4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid (PubChem CID 43665841) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
PubChem CID43665841
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11-3-1-10(2-4-11)7-8-15-12-5-6-13(16-9-12)17(20)21/h1-6,9,15H,7-8H2,(H,18,19)
InChIKeyCKTIEAYCKVAFLU-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
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

6-nitro-N-(3-phenylpropyl)pyridin-3-amine
CID 60631720
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
CID 43227037
N-methyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62658550
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498849
2-[(6-nitro-3-pyridinyl)amino]acetamide
CID 62544384
N-benzyl-6-nitropyridin-3-amine
CID 55024435
N-cyclopropyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62664493
2-methyl-2-[(6-nitro-3-pyridinyl)amino]butanoic acid
CID 79792047
N-[2-(furan-2-yl)ethyl]-6-nitropyridin-3-amine
CID 60631962
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid (CID 43665841) is 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNc2ccc([N+](=O)[O-])nc2)cc1.
What is the InChIKey of 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid?
The InChIKey is CKTIEAYCKVAFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)11-3-1-10(2-4-11)7-8-15-12-5-6-13(16-9-12)17(20)21/h1-6,9,15H,7-8H2,(H,18,19).
What are the key properties of 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid?
4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 43665841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).