methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate

C14H12BrN3O3 — CID 103752502

IUPACmethyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)c2ccnc(Br)c2)c1
InChIInChI=1S/C14H12BrN3O3/c1-21-14(20)18-11-4-2-3-10(8-11)17-13(19)9-5-6-16-12(15)7-9/h2-8H,1H3,(H,17,19)(H,18,20)
InChIKeyNUVCWKLXWZPANN-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.27
Rot. Bonds3

About methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate

methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate (PubChem CID 103752502) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate
PubChem CID103752502
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Namemethyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)c2ccnc(Br)c2)c1
InChIInChI=1S/C14H12BrN3O3/c1-21-14(20)18-11-4-2-3-10(8-11)17-13(19)9-5-6-16-12(15)7-9/h2-8H,1H3,(H,17,19)(H,18,20)
InChIKeyNUVCWKLXWZPANN-UHFFFAOYSA-N
XLogP3.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2-bromopyridine-4-carboxamide
CID 71854176
2-bromo-N-(3-methylphenyl)pyridine-4-carboxamide
CID 86695841
2-bromo-N-[3-(sulfamoylamino)phenyl]pyridine-4-carboxamide
CID 103754216
2-bromo-N-[3-(cyanomethoxy)phenyl]pyridine-4-carboxamide
CID 103754604
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
2-bromo-N-(2,6-dichlorophenyl)pyridine-4-carboxamide
CID 114037407
2-bromo-N-[4-(methylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 103753891
2-bromo-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
CID 103755165
2-bromo-N-[4-(carbamoylamino)phenyl]pyridine-4-carboxamide
CID 103752137
2-bromo-N-(4-ethylphenyl)pyridine-4-carboxamide
CID 113255068
2-bromo-N-(5-methyl-3-pyridinyl)pyridine-4-carboxamide
CID 103755964
2-bromo-N-(4,6-dimethylpyrimidin-2-yl)pyridine-4-carboxamide
CID 114037403

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate (CID 103752502) is methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate is COC(=O)Nc1cccc(NC(=O)c2ccnc(Br)c2)c1.
What is the InChIKey of methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate?
The InChIKey is NUVCWKLXWZPANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-14(20)18-11-4-2-3-10(8-11)17-13(19)9-5-6-16-12(15)7-9/h2-8H,1H3,(H,17,19)(H,18,20).
What are the key properties of methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate?
methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate has a molecular weight of 350.17 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2-bromopyridine-4-carbonyl)amino]phenyl]carbamate is sourced from PubChem (CID 103752502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).