3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile

C16H10ClN3O — CID 8536688

IUPAC3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C16H10ClN3O/c17-13-4-5-15-14(7-13)16(21)20(10-19-15)9-12-3-1-2-11(6-12)8-18/h1-7,10H,9H2
InChIKeyUNZXOMDYXJCJBX-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.97
Rot. Bonds2

About 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile

3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile (PubChem CID 8536688) has the molecular formula C16H10ClN3O and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
PubChem CID8536688
Molecular FormulaC16H10ClN3O
Molecular Weight295.73 g/mol
Exact Mass295.05
IUPAC Name3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cnc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C16H10ClN3O/c17-13-4-5-15-14(7-13)16(21)20(10-19-15)9-12-3-1-2-11(6-12)8-18/h1-7,10H,9H2
InChIKeyUNZXOMDYXJCJBX-UHFFFAOYSA-N
XLogP2.97
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile (CID 8536688) is 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile is N#Cc1cccc(Cn2cnc3ccc(Cl)cc3c2=O)c1.
What is the InChIKey of 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
The InChIKey is UNZXOMDYXJCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O/c17-13-4-5-15-14(7-13)16(21)20(10-19-15)9-12-3-1-2-11(6-12)8-18/h1-7,10H,9H2.
What are the key properties of 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile?
3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile has a molecular weight of 295.73 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4-oxoquinazolin-3-yl)methyl]benzonitrile is sourced from PubChem (CID 8536688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).