4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde

C16H15BrN2O — CID 174382669

IUPAC4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde
SMILESO=CC1CN(Cc2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H15BrN2O/c17-13-6-7-15-16(8-13)19(10-14(11-20)18-15)9-12-4-2-1-3-5-12/h1-8,11,14,18H,9-10H2
InChIKeyGHUYDWYXLZLTCM-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.45
Rot. Bonds3

About 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde

4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde (PubChem CID 174382669) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde.

Molecular Properties

Compound Name4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde
PubChem CID174382669
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde
SMILESO=CC1CN(Cc2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C16H15BrN2O/c17-13-6-7-15-16(8-13)19(10-14(11-20)18-15)9-12-4-2-1-3-5-12/h1-8,11,14,18H,9-10H2
InChIKeyGHUYDWYXLZLTCM-UHFFFAOYSA-N
XLogP3.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(3-bromophenyl)acetamide
CID 2091118
1-(4-Benzyl-6-bromo-2-ethyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 145967006
2-(4-benzylpiperazin-1-yl)-N-(4-bromophenyl)acetamide
CID 988160
6-Bromo-4-(2,6-difluorobenzyl)-3-methyl-3,4-dihydroquinoxalin-2(1H)-one
CID 90241715
6-bromo-4-(2,6-difluorobenzyl)-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
CID 90241859
(3R)-6-bromo-4-[(2,6-difluorophenyl)methyl]-3-methyl-1,3-dihydroquinoxalin-2-one
CID 90251652
(3R)-6-bromo-4-[(2,6-difluorophenyl)methyl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 90251653
(2S)-6-bromo-4-[(2-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-quinoxaline
CID 118078848
6-bromo-4-[(2-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-quinoxaline
CID 118078849
7-bromo-3,4-dimethyl-2,3-dihydro-1H-quinoxaline;2,2,2-trifluoroacetaldehyde
CID 144846783
8-[Benzyl(methyl)amino]-6-bromo-5-fluoro-3,3-dimethyl-1,4-dihydroquinoxalin-2-one
CID 146302274
1-Benzyl-7-bromo-3-(difluoromethyl)-3,4-dihydroquinoxalin-2-one
CID 164577874

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde?
The IUPAC name of 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde (CID 174382669) is 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde.
What is the SMILES notation for 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde?
The canonical SMILES for 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde is O=CC1CN(Cc2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde?
The InChIKey is GHUYDWYXLZLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-13-6-7-15-16(8-13)19(10-14(11-20)18-15)9-12-4-2-1-3-5-12/h1-8,11,14,18H,9-10H2.
What are the key properties of 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde?
4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde has a molecular weight of 331.21 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-bromo-2,3-dihydro-1H-quinoxaline-2-carbaldehyde is sourced from PubChem (CID 174382669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).