3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide

C13H10BrClN4O2 — CID 107525430

IUPAC3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(Cl)cc1NC(=O)c1ncccc1Br
InChIInChI=1S/C13H10BrClN4O2/c14-9-2-1-5-17-11(9)13(20)18-10-6-7(15)3-4-8(10)12(16)19-21/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyWYPJFPJVMQPTRZ-UHFFFAOYSA-N
MW369.61 g/mol
LogP2.84
Rot. Bonds3

About 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide

3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide (PubChem CID 107525430) has the molecular formula C13H10BrClN4O2 and a molecular weight of 369.61 g/mol. Its IUPAC name is 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
PubChem CID107525430
Molecular FormulaC13H10BrClN4O2
Molecular Weight369.61 g/mol
Exact Mass367.97
IUPAC Name3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(Cl)cc1NC(=O)c1ncccc1Br
InChIInChI=1S/C13H10BrClN4O2/c14-9-2-1-5-17-11(9)13(20)18-10-6-7(15)3-4-8(10)12(16)19-21/h1-6,21H,(H2,16,19)(H,18,20)
InChIKeyWYPJFPJVMQPTRZ-UHFFFAOYSA-N
XLogP2.84
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpyridine-2-carboxamide
CID 107800735
3-bromo-N-[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide
CID 107525444
4-chloro-2-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 60923710
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-4-carboxamide
CID 106753963
3-amino-N-(2-bromo-5-chlorophenyl)pyridine-2-carboxamide
CID 113447794
N-[5-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-chloropyridine-2-carboxamide
CID 107800572
2-[(3-aminopyridine-2-carbonyl)amino]-4-chlorobenzoic acid
CID 104741854
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-(4-amino-2-chlorophenyl)-3-bromopyridine-2-carboxamide
CID 107516836
4-bromo-2-[(3-bromopyridine-2-carbonyl)amino]benzoic acid
CID 107517024
N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-5-fluoropyridine-3-carboxamide
CID 104786385
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylpyridine-3-carboxamide
CID 107800715

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide (CID 107525430) is 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide is N/C(=N/O)c1ccc(Cl)cc1NC(=O)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
The InChIKey is WYPJFPJVMQPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4O2/c14-9-2-1-5-17-11(9)13(20)18-10-6-7(15)3-4-8(10)12(16)19-21/h1-6,21H,(H2,16,19)(H,18,20).
What are the key properties of 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide?
3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide has a molecular weight of 369.61 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-chloro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 107525430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).