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

C14H13N3O4 — CID 43227037

IUPAC4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11-5-3-10(4-6-11)7-9-16-13-12(17(20)21)2-1-8-15-13/h1-6,8H,7,9H2,(H,15,16)(H,18,19)
InChIKeyDTAZDAFMOPUDHM-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.34
Rot. Bonds6

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

4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid (PubChem CID 43227037) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
PubChem CID43227037
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c18-14(19)11-5-3-10(4-6-11)7-9-16-13-12(17(20)21)2-1-8-15-13/h1-6,8H,7,9H2,(H,15,16)(H,18,19)
InChIKeyDTAZDAFMOPUDHM-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

N-[2-(4-ethylphenyl)ethyl]-3-nitropyridin-2-amine
CID 133304898
2-[2-(4-nitrophenyl)ethylamino]pyridine-3-carboxylic acid
CID 61218906
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
N-[2-(3-chlorophenyl)ethyl]-3-nitropyridin-2-amine
CID 9250600
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9110580
4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
CID 43665841
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
4-[2-(pyridin-2-ylamino)ethyl]benzoic acid
CID 82513444
4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
CID 133275173
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
3-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 113253242
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid (CID 43227037) is 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid?
The InChIKey is DTAZDAFMOPUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)11-5-3-10(4-6-11)7-9-16-13-12(17(20)21)2-1-8-15-13/h1-6,8H,7,9H2,(H,15,16)(H,18,19).
What are the key properties of 4-[2-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid?
4-[2-[(3-nitro-2-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-[(3-nitro-2-pyridinyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 43227037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).