7-methoxy-6-nitro-4aH-quinazolin-4-one

C9H7N3O4 — CID 76845685

IUPAC7-methoxy-6-nitro-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC=NC(=O)C2C=C1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-16-8-3-6-5(2-7(8)12(14)15)9(13)11-4-10-6/h2-5H,1H3
InChIKeyRQTWEKUYDFDTJN-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.32
Rot. Bonds2

About 7-methoxy-6-nitro-4aH-quinazolin-4-one

7-methoxy-6-nitro-4aH-quinazolin-4-one (PubChem CID 76845685) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 7-methoxy-6-nitro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-methoxy-6-nitro-4aH-quinazolin-4-one
PubChem CID76845685
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name7-methoxy-6-nitro-4aH-quinazolin-4-one
SMILESCOC1=CC2=NC=NC(=O)C2C=C1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O4/c1-16-8-3-6-5(2-7(8)12(14)15)9(13)11-4-10-6/h2-5H,1H3
InChIKeyRQTWEKUYDFDTJN-UHFFFAOYSA-N
XLogP0.32
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-7-methoxy-4aH-quinazolin-4-one
CID 72738410
6-methoxy-7-nitro-4aH-quinazolin-4-one
CID 76845626

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-nitro-4aH-quinazolin-4-one?
The IUPAC name of 7-methoxy-6-nitro-4aH-quinazolin-4-one (CID 76845685) is 7-methoxy-6-nitro-4aH-quinazolin-4-one.
What is the SMILES notation for 7-methoxy-6-nitro-4aH-quinazolin-4-one?
The canonical SMILES for 7-methoxy-6-nitro-4aH-quinazolin-4-one is COC1=CC2=NC=NC(=O)C2C=C1[N+](=O)[O-].
What is the InChIKey of 7-methoxy-6-nitro-4aH-quinazolin-4-one?
The InChIKey is RQTWEKUYDFDTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c1-16-8-3-6-5(2-7(8)12(14)15)9(13)11-4-10-6/h2-5H,1H3.
What are the key properties of 7-methoxy-6-nitro-4aH-quinazolin-4-one?
7-methoxy-6-nitro-4aH-quinazolin-4-one has a molecular weight of 221.17 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-nitro-4aH-quinazolin-4-one is sourced from PubChem (CID 76845685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).