4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile

C15H10BrN3O — CID 117007035

IUPAC4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(c1cccc(Br)c1)C(=O)CN2
InChIInChI=1S/C15H10BrN3O/c16-11-2-1-3-12(7-11)19-14-6-10(8-17)4-5-13(14)18-9-15(19)20/h1-7,18H,9H2
InChIKeyULNPKMZTSHLCBQ-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.41
Rot. Bonds1

About 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile

4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (PubChem CID 117007035) has the molecular formula C15H10BrN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
PubChem CID117007035
Molecular FormulaC15H10BrN3O
Molecular Weight328.17 g/mol
Exact Mass327.00
IUPAC Name4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(c1cccc(Br)c1)C(=O)CN2
InChIInChI=1S/C15H10BrN3O/c16-11-2-1-3-12(7-11)19-14-6-10(8-17)4-5-13(14)18-9-15(19)20/h1-7,18H,9H2
InChIKeyULNPKMZTSHLCBQ-UHFFFAOYSA-N
XLogP3.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile (CID 117007035) is 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is N#Cc1ccc2c(c1)N(c1cccc(Br)c1)C(=O)CN2.
What is the InChIKey of 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
The InChIKey is ULNPKMZTSHLCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O/c16-11-2-1-3-12(7-11)19-14-6-10(8-17)4-5-13(14)18-9-15(19)20/h1-7,18H,9H2.
What are the key properties of 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile?
4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile has a molecular weight of 328.17 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-oxo-1,2-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 117007035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).