4-chloroquinazoline-8-carbonitrile

C9H4ClN3 — CID 71721373

IUPAC4-chloroquinazoline-8-carbonitrile
SMILESN#Cc1cccc2c(Cl)ncnc12
InChIInChI=1S/C9H4ClN3/c10-9-7-3-1-2-6(4-11)8(7)12-5-13-9/h1-3,5H
InChIKeyBWXPTILLWVZEMH-UHFFFAOYSA-N
MW189.60 g/mol
LogP2.15
Rot. Bonds

About 4-chloroquinazoline-8-carbonitrile

4-chloroquinazoline-8-carbonitrile (PubChem CID 71721373) has the molecular formula C9H4ClN3 and a molecular weight of 189.60 g/mol. Its IUPAC name is 4-chloroquinazoline-8-carbonitrile.

Molecular Properties

Compound Name4-chloroquinazoline-8-carbonitrile
PubChem CID71721373
Molecular FormulaC9H4ClN3
Molecular Weight189.60 g/mol
Exact Mass189.01
IUPAC Name4-chloroquinazoline-8-carbonitrile
SMILESN#Cc1cccc2c(Cl)ncnc12
InChIInChI=1S/C9H4ClN3/c10-9-7-3-1-2-6(4-11)8(7)12-5-13-9/h1-3,5H
InChIKeyBWXPTILLWVZEMH-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloroquinazoline-8-carbonitrile?
The IUPAC name of 4-chloroquinazoline-8-carbonitrile (CID 71721373) is 4-chloroquinazoline-8-carbonitrile.
What is the SMILES notation for 4-chloroquinazoline-8-carbonitrile?
The canonical SMILES for 4-chloroquinazoline-8-carbonitrile is N#Cc1cccc2c(Cl)ncnc12.
What is the InChIKey of 4-chloroquinazoline-8-carbonitrile?
The InChIKey is BWXPTILLWVZEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN3/c10-9-7-3-1-2-6(4-11)8(7)12-5-13-9/h1-3,5H.
What are the key properties of 4-chloroquinazoline-8-carbonitrile?
4-chloroquinazoline-8-carbonitrile has a molecular weight of 189.60 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroquinazoline-8-carbonitrile is sourced from PubChem (CID 71721373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).