N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide

C16H12BrN3O — CID 104615759

IUPACN-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide
SMILESO=C(Nc1ccc(CBr)cc1)c1cccc2nccnc12
InChIInChI=1S/C16H12BrN3O/c17-10-11-4-6-12(7-5-11)20-16(21)13-2-1-3-14-15(13)19-9-8-18-14/h1-9H,10H2,(H,20,21)
InChIKeyOMOVIBDYCQANTL-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.78
Rot. Bonds3

About N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide

N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide (PubChem CID 104615759) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide
PubChem CID104615759
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC NameN-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide
SMILESO=C(Nc1ccc(CBr)cc1)c1cccc2nccnc12
InChIInChI=1S/C16H12BrN3O/c17-10-11-4-6-12(7-5-11)20-16(21)13-2-1-3-14-15(13)19-9-8-18-14/h1-9H,10H2,(H,20,21)
InChIKeyOMOVIBDYCQANTL-UHFFFAOYSA-N
XLogP3.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-methylphenyl)quinoxaline-5-carboxamide
CID 104576514
N-(6-fluoro-3-pyridinyl)quinoxaline-5-carboxamide
CID 104578190
N-(4-pyrrolidin-1-ylphenyl)quinoxaline-5-carboxamide
CID 110701458
N-[5-(aminomethyl)-2-pyridinyl]quinoxaline-5-carboxamide
CID 104613994
N-(2-methyl-4-pyridinyl)quinoxaline-5-carboxamide
CID 110701472
N-(1,3-benzodioxol-5-yl)quinoxaline-5-carboxamide
CID 110701467
N-[3-(bromomethyl)phenyl]quinoline-8-carboxamide
CID 114307205
N-[4-(aminomethyl)phenyl]quinoline-5-carboxamide
CID 62848806
N-[(4-fluorophenyl)methyl]quinoxaline-5-carboxamide
CID 110701354
N-[[1-(bromomethyl)cyclopentyl]methyl]quinoxaline-5-carboxamide
CID 104615776
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-5-carboxamide
CID 104615768
N-[1-bromo-2-(bromomethyl)butan-2-yl]quinoxaline-5-carboxamide
CID 107868181

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide (CID 104615759) is N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide is O=C(Nc1ccc(CBr)cc1)c1cccc2nccnc12.
What is the InChIKey of N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide?
The InChIKey is OMOVIBDYCQANTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-10-11-4-6-12(7-5-11)20-16(21)13-2-1-3-14-15(13)19-9-8-18-14/h1-9H,10H2,(H,20,21).
What are the key properties of N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide?
N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide has a molecular weight of 342.20 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)phenyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 104615759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).