7-nitro-4aH-quinazolin-4-one

C8H5N3O3 — CID 71304059

IUPAC7-nitro-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C([N+](=O)[O-])C=CC12
InChIInChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4,6H
InChIKeyOOUTZIQVYCZSGD-UHFFFAOYSA-N
MW191.15 g/mol
LogP0.34
Rot. Bonds1

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

7-nitro-4aH-quinazolin-4-one (PubChem CID 71304059) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 7-nitro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-nitro-4aH-quinazolin-4-one
PubChem CID71304059
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name7-nitro-4aH-quinazolin-4-one
SMILESO=C1N=CN=C2C=C([N+](=O)[O-])C=CC12
InChIInChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4,6H
InChIKeyOOUTZIQVYCZSGD-UHFFFAOYSA-N
XLogP0.34
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

7-fluoro-6-nitro-4aH-quinazolin-4-one
CID 71304040
2(1H)-Quinolinone, 6-nitro-
CID 73994936
2-chloro-6-nitro-4aH-quinazolin-4-one
CID 91617328
6-Nitro-4-methyl-2-quinolinol
CID 1224685
6-nitro-4aH-quinazolin-4-one
CID 71650458
6-nitro-8aH-isoquinolin-1-one
CID 72213623
2-chloro-7-nitro-4aH-quinazolin-4-one
CID 72733487
7-Bromo-6-nitro-4aH-quinazolin-4-one
CID 73412210
5-nitro-4aH-quinolin-2-one
CID 76845513
7-chloro-6-nitro-4aH-quinazolin-4-one
CID 76845674
7-nitro-8aH-isoquinolin-1-one
CID 76845689
8-nitro-4aH-quinolin-2-one
CID 76845727

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4aH-quinazolin-4-one?
The IUPAC name of 7-nitro-4aH-quinazolin-4-one (CID 71304059) is 7-nitro-4aH-quinazolin-4-one.
What is the SMILES notation for 7-nitro-4aH-quinazolin-4-one?
The canonical SMILES for 7-nitro-4aH-quinazolin-4-one is O=C1N=CN=C2C=C([N+](=O)[O-])C=CC12.
What is the InChIKey of 7-nitro-4aH-quinazolin-4-one?
The InChIKey is OOUTZIQVYCZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-8-6-2-1-5(11(13)14)3-7(6)9-4-10-8/h1-4,6H.
What are the key properties of 7-nitro-4aH-quinazolin-4-one?
7-nitro-4aH-quinazolin-4-one has a molecular weight of 191.15 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4aH-quinazolin-4-one is sourced from PubChem (CID 71304059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).