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

C14H13N3O4 — CID 66716476

IUPAC2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid
SMILESCCc1cc(Nc2cccnc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H13N3O4/c1-2-9-8-10(5-6-11(9)14(18)19)16-12-4-3-7-15-13(12)17(20)21/h3-8,16H,2H2,1H3,(H,18,19)
InChIKeyYRSAZNDRPLYTLY-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.99
Rot. Bonds5

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

2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid (PubChem CID 66716476) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid
PubChem CID66716476
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid
SMILESCCc1cc(Nc2cccnc2[N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H13N3O4/c1-2-9-8-10(5-6-11(9)14(18)19)16-12-4-3-7-15-13(12)17(20)21/h3-8,16H,2H2,1H3,(H,18,19)
InChIKeyYRSAZNDRPLYTLY-UHFFFAOYSA-N
XLogP2.99
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.99
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-ethyl-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 87550849
N-methyl-2-nitropyridin-3-amine
CID 555983
(2S)-2-[(2-nitro-3-pyridinyl)amino]propan-1-ol
CID 126999846
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
N-(3-ethyl-1-methylpyrazol-4-yl)-2-nitropyridin-3-amine
CID 113349603
4-(ethoxyamino)-2-ethylbenzoic acid
CID 87455790
2-amino-5-[(2-methyl-3-pyridinyl)amino]benzoic acid
CID 79044019
2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 112697194
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
2-[(2-nitro-3-pyridinyl)amino]-N-propylacetamide
CID 112685108
2-ethyl-4-(pyridine-4-carbonylamino)benzoic acid
CID 19699090
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid (CID 66716476) is 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid is CCc1cc(Nc2cccnc2[N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid?
The InChIKey is YRSAZNDRPLYTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-2-9-8-10(5-6-11(9)14(18)19)16-12-4-3-7-15-13(12)17(20)21/h3-8,16H,2H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid?
2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid has a molecular weight of 287.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-nitro-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 66716476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).