4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid

C13H10BrN3O4 — CID 103518872

IUPAC4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(Br)cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10BrN3O4/c14-10-6-15-7-11(17(20)21)12(10)16-5-8-1-3-9(4-2-8)13(18)19/h1-4,6-7H,5H2,(H,15,16)(H,18,19)
InChIKeyRMWCLBZFLMMQPY-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.06
Rot. Bonds5

About 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid

4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid (PubChem CID 103518872) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
PubChem CID103518872
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(Br)cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10BrN3O4/c14-10-6-15-7-11(17(20)21)12(10)16-5-8-1-3-9(4-2-8)13(18)19/h1-4,6-7H,5H2,(H,15,16)(H,18,19)
InChIKeyRMWCLBZFLMMQPY-UHFFFAOYSA-N
XLogP3.06
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.06
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-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793
3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
CID 113343653
1-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 103519000
N'-(3-bromo-5-nitro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 103519571
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
1-[2-[(3-bromo-5-nitro-4-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103518971
2-[(3-bromo-5-nitro-4-pyridinyl)amino]-N-propylacetamide
CID 103877884
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650
3-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-nitropyridin-4-amine
CID 114128057
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid (CID 103518872) is 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2c(Br)cncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid?
The InChIKey is RMWCLBZFLMMQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-10-6-15-7-11(17(20)21)12(10)16-5-8-1-3-9(4-2-8)13(18)19/h1-4,6-7H,5H2,(H,15,16)(H,18,19).
What are the key properties of 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid?
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid has a molecular weight of 352.14 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103518872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).