2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile

C11H11N3O3 — CID 14222969

IUPAC2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile
SMILESCOc1nc2c(c(OC)n1)C(=O)C(C#N)CC2
InChIInChI=1S/C11H11N3O3/c1-16-10-8-7(13-11(14-10)17-2)4-3-6(5-12)9(8)15/h6H,3-4H2,1-2H3
InChIKeyOGVYIJFCMUGKET-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.76
Rot. Bonds2

About 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile

2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile (PubChem CID 14222969) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Name2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile
PubChem CID14222969
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile
SMILESCOc1nc2c(c(OC)n1)C(=O)C(C#N)CC2
InChIInChI=1S/C11H11N3O3/c1-16-10-8-7(13-11(14-10)17-2)4-3-6(5-12)9(8)15/h6H,3-4H2,1-2H3
InChIKeyOGVYIJFCMUGKET-UHFFFAOYSA-N
XLogP0.76
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile?
The IUPAC name of 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile (CID 14222969) is 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile.
What is the SMILES notation for 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile?
The canonical SMILES for 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile is COc1nc2c(c(OC)n1)C(=O)C(C#N)CC2.
What is the InChIKey of 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile?
The InChIKey is OGVYIJFCMUGKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-16-10-8-7(13-11(14-10)17-2)4-3-6(5-12)9(8)15/h6H,3-4H2,1-2H3.
What are the key properties of 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile?
2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile has a molecular weight of 233.23 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-oxo-7,8-dihydro-6H-quinazoline-6-carbonitrile is sourced from PubChem (CID 14222969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).