2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile

C10H6ClN3O — CID 85432783

IUPAC2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile
SMILESN#CCC1=NC(=O)C2C=CC(Cl)=CC2=N1
InChIInChI=1S/C10H6ClN3O/c11-6-1-2-7-8(5-6)13-9(3-4-12)14-10(7)15/h1-2,5,7H,3H2
InChIKeyLZMGODSFEYBDDB-UHFFFAOYSA-N
MW219.63 g/mol
LogP1.59
Rot. Bonds1

About 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile

2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile (PubChem CID 85432783) has the molecular formula C10H6ClN3O and a molecular weight of 219.63 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile
PubChem CID85432783
Molecular FormulaC10H6ClN3O
Molecular Weight219.63 g/mol
Exact Mass219.02
IUPAC Name2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile
SMILESN#CCC1=NC(=O)C2C=CC(Cl)=CC2=N1
InChIInChI=1S/C10H6ClN3O/c11-6-1-2-7-8(5-6)13-9(3-4-12)14-10(7)15/h1-2,5,7H,3H2
InChIKeyLZMGODSFEYBDDB-UHFFFAOYSA-N
XLogP1.59
TPSA65.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
The IUPAC name of 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile (CID 85432783) is 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
The canonical SMILES for 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile is N#CCC1=NC(=O)C2C=CC(Cl)=CC2=N1.
What is the InChIKey of 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
The InChIKey is LZMGODSFEYBDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O/c11-6-1-2-7-8(5-6)13-9(3-4-12)14-10(7)15/h1-2,5,7H,3H2.
What are the key properties of 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile?
2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile has a molecular weight of 219.63 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)acetonitrile is sourced from PubChem (CID 85432783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).