2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid

C14H12BrN3O3 — CID 114901152

IUPAC2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H12BrN3O3/c15-9-1-2-11(13(16)19)12(6-9)18-7-10-5-8(14(20)21)3-4-17-10/h1-6,18H,7H2,(H2,16,19)(H,20,21)
InChIKeyWGOINALPYDWBGA-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.25
Rot. Bonds5

About 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid

2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid (PubChem CID 114901152) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
PubChem CID114901152
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
SMILESNC(=O)c1ccc(Br)cc1NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C14H12BrN3O3/c15-9-1-2-11(13(16)19)12(6-9)18-7-10-5-8(14(20)21)3-4-17-10/h1-6,18H,7H2,(H2,16,19)(H,20,21)
InChIKeyWGOINALPYDWBGA-UHFFFAOYSA-N
XLogP2.25
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 114324427
2-[(2-carbamoyl-4-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 114324590
2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324791
2-[(2-sulfamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114324429
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
CID 114901066
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
2-[(5-bromo-2-carbamoylanilino)methyl]-3-methylbutanoic acid
CID 114901061
2-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]pyridine-4-carboxylic acid
CID 114324451
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 107938249

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid (CID 114901152) is 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid is NC(=O)c1ccc(Br)cc1NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid?
The InChIKey is WGOINALPYDWBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-9-1-2-11(13(16)19)12(6-9)18-7-10-5-8(14(20)21)3-4-17-10/h1-6,18H,7H2,(H2,16,19)(H,20,21).
What are the key properties of 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid?
2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114901152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).