2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile

C10H5ClFN3O — CID 131336834

IUPAC2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile
SMILESN#CCn1c(Cl)nc2ccc(F)cc2c1=O
InChIInChI=1S/C10H5ClFN3O/c11-10-14-8-2-1-6(12)5-7(8)9(16)15(10)4-3-13/h1-2,5H,4H2
InChIKeyDABHQZCKBXWYSE-UHFFFAOYSA-N
MW237.62 g/mol
LogP1.71
Rot. Bonds1

About 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile

2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile (PubChem CID 131336834) has the molecular formula C10H5ClFN3O and a molecular weight of 237.62 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile
PubChem CID131336834
Molecular FormulaC10H5ClFN3O
Molecular Weight237.62 g/mol
Exact Mass237.01
IUPAC Name2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile
SMILESN#CCn1c(Cl)nc2ccc(F)cc2c1=O
InChIInChI=1S/C10H5ClFN3O/c11-10-14-8-2-1-6(12)5-7(8)9(16)15(10)4-3-13/h1-2,5H,4H2
InChIKeyDABHQZCKBXWYSE-UHFFFAOYSA-N
XLogP1.71
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.62
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile?
The IUPAC name of 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile (CID 131336834) is 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile?
The canonical SMILES for 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile is N#CCn1c(Cl)nc2ccc(F)cc2c1=O.
What is the InChIKey of 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile?
The InChIKey is DABHQZCKBXWYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClFN3O/c11-10-14-8-2-1-6(12)5-7(8)9(16)15(10)4-3-13/h1-2,5H,4H2.
What are the key properties of 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile?
2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile has a molecular weight of 237.62 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoro-4-oxoquinazolin-3-yl)acetonitrile is sourced from PubChem (CID 131336834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).