7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one

C14H19BrN2O — CID 117006391

IUPAC7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one
SMILESCC(C)CCN1C(=O)CN(C)c2ccc(Br)cc21
InChIInChI=1S/C14H19BrN2O/c1-10(2)6-7-17-13-8-11(15)4-5-12(13)16(3)9-14(17)18/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyJXPRPIGAIBLADQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.28
Rot. Bonds3

About 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one

7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one (PubChem CID 117006391) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one.

Molecular Properties

Compound Name7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one
PubChem CID117006391
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one
SMILESCC(C)CCN1C(=O)CN(C)c2ccc(Br)cc21
InChIInChI=1S/C14H19BrN2O/c1-10(2)6-7-17-13-8-11(15)4-5-12(13)16(3)9-14(17)18/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyJXPRPIGAIBLADQ-UHFFFAOYSA-N
XLogP3.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one?
The IUPAC name of 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one (CID 117006391) is 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one.
What is the SMILES notation for 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one?
The canonical SMILES for 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one is CC(C)CCN1C(=O)CN(C)c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one?
The InChIKey is JXPRPIGAIBLADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10(2)6-7-17-13-8-11(15)4-5-12(13)16(3)9-14(17)18/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one?
7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one has a molecular weight of 311.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-1-(3-methylbutyl)-3H-quinoxalin-2-one is sourced from PubChem (CID 117006391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).