methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate

C15H13BrN2O3 — CID 107518096

IUPACmethyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ncccc2Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-21-15(20)11-6-4-10(5-7-11)9-18-14(19)13-12(16)3-2-8-17-13/h2-8H,9H2,1H3,(H,18,19)
InChIKeyJXJDQPHQSKSFLV-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.56
Rot. Bonds4

About methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate

methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate (PubChem CID 107518096) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate
PubChem CID107518096
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Namemethyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2ncccc2Br)cc1
InChIInChI=1S/C15H13BrN2O3/c1-21-15(20)11-6-4-10(5-7-11)9-18-14(19)13-12(16)3-2-8-17-13/h2-8H,9H2,1H3,(H,18,19)
InChIKeyJXJDQPHQSKSFLV-UHFFFAOYSA-N
XLogP2.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxamide
CID 107518753
3-bromo-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 107517841
3-bromo-N-[(3-hydroxyphenyl)methyl]pyridine-2-carboxamide
CID 107519523
methyl 3-[(3-bromopyridine-2-carbonyl)amino]-4-chlorobenzoate
CID 107518080
N-[(3-aminophenyl)methyl]-3-bromopyridine-2-carboxamide
CID 107516900
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 107518917
3-bromo-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 107519736
4-[[(3-methylpyridine-2-carbonyl)amino]methyl]benzoic acid
CID 62341325
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]benzoate
CID 83316546
methyl 4-[[(2-methyl-3-pyridinyl)amino]methyl]benzoate
CID 79041701

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate (CID 107518096) is methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2ncccc2Br)cc1.
What is the InChIKey of methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate?
The InChIKey is JXJDQPHQSKSFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-21-15(20)11-6-4-10(5-7-11)9-18-14(19)13-12(16)3-2-8-17-13/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate?
methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate has a molecular weight of 349.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 107518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).