5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide

C14H13BrN4O2 — CID 76979547

IUPAC5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)cn1)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H13BrN4O2/c1-19(14(20)12-7-4-10(15)8-17-12)11-5-2-9(3-6-11)13(16)18-21/h2-8,21H,1H3,(H2,16,18)
InChIKeyKYRWZFSREXUQCV-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.22
Rot. Bonds3

About 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide

5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 76979547) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide
PubChem CID76979547
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1ccc(Br)cn1)c1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H13BrN4O2/c1-19(14(20)12-7-4-10(15)8-17-12)11-5-2-9(3-6-11)13(16)18-21/h2-8,21H,1H3,(H2,16,18)
InChIKeyKYRWZFSREXUQCV-UHFFFAOYSA-N
XLogP2.22
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
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

4-[(5-bromo-2-pyridinyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 104797612
5-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylpyridine-2-carboxamide
CID 104639481
4-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 103582321
5-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N,4-dimethylthiophene-2-carboxamide
CID 79999791
N-cycloheptyl-5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005127
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,2-dimethylbenzamide
CID 76979478
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylcyclohexyl)pyridine-2-carboxamide
CID 77005098
5-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 62981357
4-[(E)-N'-hydroxycarbamimidoyl]-N,N-dimethylbenzamide
CID 165437218
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 76982250
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
CID 77073182
(2E)-2-(5-bromo-2-pyridinyl)-2-hydroxyiminoacetic acid
CID 175111598

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide (CID 76979547) is 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide is CN(C(=O)c1ccc(Br)cn1)c1ccc(C(N)=NO)cc1.
What is the InChIKey of 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is KYRWZFSREXUQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-19(14(20)12-7-4-10(15)8-17-12)11-5-2-9(3-6-11)13(16)18-21/h2-8,21H,1H3,(H2,16,18).
What are the key properties of 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide?
5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 349.19 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 76979547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).