2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile

C10H6BrN3O — CID 45026411

IUPAC2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile
SMILESN#CCC1=NC(=O)C2C=C(Br)C=CC2=N1
InChIInChI=1S/C10H6BrN3O/c11-6-1-2-8-7(5-6)10(15)14-9(13-8)3-4-12/h1-2,5,7H,3H2
InChIKeyCDYHTZCFBZECSI-UHFFFAOYSA-N
MW264.08 g/mol
LogP1.74
Rot. Bonds1

About 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile

2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile (PubChem CID 45026411) has the molecular formula C10H6BrN3O and a molecular weight of 264.08 g/mol. Its IUPAC name is 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile
PubChem CID45026411
Molecular FormulaC10H6BrN3O
Molecular Weight264.08 g/mol
Exact Mass262.97
IUPAC Name2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile
SMILESN#CCC1=NC(=O)C2C=C(Br)C=CC2=N1
InChIInChI=1S/C10H6BrN3O/c11-6-1-2-8-7(5-6)10(15)14-9(13-8)3-4-12/h1-2,5,7H,3H2
InChIKeyCDYHTZCFBZECSI-UHFFFAOYSA-N
XLogP1.74
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-fluoro-2-methyl-4aH-quinazolin-4-one
CID 130166830
6-bromo-2-(trifluoromethyl)-4aH-quinazolin-4-one
CID 138059135
2-methyl-4aH-quinazolin-4-one
CID 57310190
6-bromo-2-chloro-4aH-quinazolin-4-one
CID 71651008
Raltitrexed Impurity N1
CID 72208418
2-ethyl-4aH-quinazolin-4-one
CID 77520332
4-oxo-4aH-quinazoline-2-carbonitrile
CID 86052507
6-bromo-2-oxo-3H-quinoline-3-carbonitrile
CID 45025993
6-bromo-7-methyl-4aH-quinazolin-4-one
CID 71303931
7-bromo-4aH-quinazolin-4-one
CID 71304026
2-amino-7-bromo-4aH-quinazolin-4-one
CID 72208491
8-bromo-4aH-quinazolin-4-one
CID 72218696

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile (CID 45026411) is 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile is N#CCC1=NC(=O)C2C=C(Br)C=CC2=N1.
What is the InChIKey of 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
The InChIKey is CDYHTZCFBZECSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O/c11-6-1-2-8-7(5-6)10(15)14-9(13-8)3-4-12/h1-2,5,7H,3H2.
What are the key properties of 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile has a molecular weight of 264.08 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxo-4aH-quinazolin-2-yl)acetonitrile is sourced from PubChem (CID 45026411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).