5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one

C10H9ClN2O3 — CID 85256168

IUPAC5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC=NC(=O)C2C(Cl)=C1OC
InChIInChI=1S/C10H9ClN2O3/c1-15-6-3-5-7(8(11)9(6)16-2)10(14)13-4-12-5/h3-4,7H,1-2H3
InChIKeyXNDREVHRQOIAIP-UHFFFAOYSA-N
MW240.65 g/mol
LogP1.25
Rot. Bonds2

About 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one

5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one (PubChem CID 85256168) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one
PubChem CID85256168
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC=NC(=O)C2C(Cl)=C1OC
InChIInChI=1S/C10H9ClN2O3/c1-15-6-3-5-7(8(11)9(6)16-2)10(14)13-4-12-5/h3-4,7H,1-2H3
InChIKeyXNDREVHRQOIAIP-UHFFFAOYSA-N
XLogP1.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-6-methoxy-4aH-quinazolin-4-one
CID 72207288
5-fluoro-7-methoxy-4aH-quinazolin-4-one
CID 77309909
7-(difluoromethoxy)-6-methoxy-4aH-quinazolin-4-one
CID 178191001
6,7-bis(2-methoxyethoxy)-4aH-quinazolin-4-one
CID 71651003
4-Chloro-6,7-dimethoxy-4,4a-dihydroquinazoline
CID 129107274
2-amino-6,7-dimethoxy-4aH-quinazolin-4-one
CID 45025720
6,7-dimethoxy-4aH-quinazolin-4-one
CID 71303885
6-hydroxy-7-methoxy-4aH-quinazolin-4-one
CID 71303970
(7-methoxy-4-oxo-4aH-quinazolin-6-yl) acetate
CID 71650931
4(3H)-Quinazolinone, 6,7-diethoxy-
CID 73025681
6-iodo-7-methoxy-4aH-quinazolin-4-one
CID 73197381
7-ethoxy-6-hydroxy-4aH-quinazolin-4-one
CID 73412209

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one?
The IUPAC name of 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one (CID 85256168) is 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one.
What is the SMILES notation for 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one?
The canonical SMILES for 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one is COC1=CC2=NC=NC(=O)C2C(Cl)=C1OC.
What is the InChIKey of 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one?
The InChIKey is XNDREVHRQOIAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-15-6-3-5-7(8(11)9(6)16-2)10(14)13-4-12-5/h3-4,7H,1-2H3.
What are the key properties of 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one?
5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one has a molecular weight of 240.65 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,7-dimethoxy-4aH-quinazolin-4-one is sourced from PubChem (CID 85256168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).