3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid

C14H13N3O4 — CID 115932167

IUPAC3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
SMILESCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C14H13N3O4/c1-9(10-4-3-7-15-8-10)16-13-11(14(18)19)5-2-6-12(13)17(20)21/h2-9,16H,1H3,(H,18,19)
InChIKeyYDHAZKBDRDLYAO-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.86
Rot. Bonds5

About 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid

3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid (PubChem CID 115932167) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
PubChem CID115932167
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
SMILESCC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C14H13N3O4/c1-9(10-4-3-7-15-8-10)16-13-11(14(18)19)5-2-6-12(13)17(20)21/h2-9,16H,1H3,(H,18,19)
InChIKeyYDHAZKBDRDLYAO-UHFFFAOYSA-N
XLogP2.86
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.86
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

2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
5-amino-3-chloro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 107193997
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
CID 115934150
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
5-methyl-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 62514651
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid?
The IUPAC name of 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid (CID 115932167) is 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid.
What is the SMILES notation for 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid?
The canonical SMILES for 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid is CC(Nc1c(C(=O)O)cccc1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid?
The InChIKey is YDHAZKBDRDLYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9(10-4-3-7-15-8-10)16-13-11(14(18)19)5-2-6-12(13)17(20)21/h2-9,16H,1H3,(H,18,19).
What are the key properties of 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid?
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid is sourced from PubChem (CID 115932167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).