2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid

C14H12BrN3O3 — CID 114324791

IUPAC2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid
SMILESNc1cc(Br)ccc1C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H12BrN3O3/c15-9-1-2-11(12(16)6-9)13(19)18-7-10-5-8(14(20)21)3-4-17-10/h1-6H,7,16H2,(H,18,19)(H,20,21)
InChIKeyBXEPFCUNAQZLOX-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.05
Rot. Bonds4

About 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 114324791) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID114324791
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid
SMILESNc1cc(Br)ccc1C(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H12BrN3O3/c15-9-1-2-11(12(16)6-9)13(19)18-7-10-5-8(14(20)21)3-4-17-10/h1-6H,7,16H2,(H,18,19)(H,20,21)
InChIKeyBXEPFCUNAQZLOX-UHFFFAOYSA-N
XLogP2.05
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 79723692
2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114901152
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 107938249
2-[[(4-hydroxy-2-methylbenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 107670890
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324244
2-[[[5-(aminomethyl)furan-2-carbonyl]amino]methyl]pyridine-4-carboxylic acid
CID 114324730
2-amino-4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 79723371
2-[[(3-fluoropyridine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324148
2-amino-4-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 79722571
2-amino-4-bromo-N-[(4-bromothiophen-2-yl)methyl]benzamide
CID 79723749
2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 79721607
2-[[(2-oxo-1H-pyridine-3-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324147

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid (CID 114324791) is 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid is Nc1cc(Br)ccc1C(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is BXEPFCUNAQZLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-9-1-2-11(12(16)6-9)13(19)18-7-10-5-8(14(20)21)3-4-17-10/h1-6H,7,16H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 2.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114324791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).