2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile

C12H10BrN3O — CID 59993458

IUPAC2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
SMILESCC(Br)c1nc2ccc(C#N)cc2c(=O)n1C
InChIInChI=1S/C12H10BrN3O/c1-7(13)11-15-10-4-3-8(6-14)5-9(10)12(17)16(11)2/h3-5,7H,1-2H3
InChIKeyVGCSNLHFMHHCSI-UHFFFAOYSA-N
MW292.14 g/mol
LogP2.26
Rot. Bonds1

About 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile

2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile (PubChem CID 59993458) has the molecular formula C12H10BrN3O and a molecular weight of 292.14 g/mol. Its IUPAC name is 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
PubChem CID59993458
Molecular FormulaC12H10BrN3O
Molecular Weight292.14 g/mol
Exact Mass291.00
IUPAC Name2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
SMILESCC(Br)c1nc2ccc(C#N)cc2c(=O)n1C
InChIInChI=1S/C12H10BrN3O/c1-7(13)11-15-10-4-3-8(6-14)5-9(10)12(17)16(11)2/h3-5,7H,1-2H3
InChIKeyVGCSNLHFMHHCSI-UHFFFAOYSA-N
XLogP2.26
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile?
The IUPAC name of 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile (CID 59993458) is 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile.
What is the SMILES notation for 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile?
The canonical SMILES for 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile is CC(Br)c1nc2ccc(C#N)cc2c(=O)n1C.
What is the InChIKey of 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile?
The InChIKey is VGCSNLHFMHHCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O/c1-7(13)11-15-10-4-3-8(6-14)5-9(10)12(17)16(11)2/h3-5,7H,1-2H3.
What are the key properties of 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile?
2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile has a molecular weight of 292.14 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile is sourced from PubChem (CID 59993458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).