2-chloro-6-nitro-4aH-quinazolin-4-one

C8H4ClN3O3 — CID 91617328

IUPAC2-chloro-6-nitro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=CC([N+](=O)[O-])=CC12
InChIInChI=1S/C8H4ClN3O3/c9-8-10-6-2-1-4(12(14)15)3-5(6)7(13)11-8/h1-3,5H
InChIKeyTWWLRXLOIVTOHG-UHFFFAOYSA-N
MW225.59 g/mol
LogP0.91
Rot. Bonds1

About 2-chloro-6-nitro-4aH-quinazolin-4-one

2-chloro-6-nitro-4aH-quinazolin-4-one (PubChem CID 91617328) has the molecular formula C8H4ClN3O3 and a molecular weight of 225.59 g/mol. Its IUPAC name is 2-chloro-6-nitro-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-6-nitro-4aH-quinazolin-4-one
PubChem CID91617328
Molecular FormulaC8H4ClN3O3
Molecular Weight225.59 g/mol
Exact Mass224.99
IUPAC Name2-chloro-6-nitro-4aH-quinazolin-4-one
SMILESO=C1N=C(Cl)N=C2C=CC([N+](=O)[O-])=CC12
InChIInChI=1S/C8H4ClN3O3/c9-8-10-6-2-1-4(12(14)15)3-5(6)7(13)11-8/h1-3,5H
InChIKeyTWWLRXLOIVTOHG-UHFFFAOYSA-N
XLogP0.91
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.59
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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
6-Nitro-4-methyl-2-quinolinol
CID 1224685
7-nitro-4aH-quinazolin-4-one
CID 71304059
6-nitro-4aH-quinazolin-4-one
CID 71650458
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
8-nitro-4aH-quinolin-2-one
CID 76845727
2-methyl-5,7-dinitro-4aH-quinazolin-4-one
CID 78378676
5-nitro-3H-quinolin-2-one
CID 91844761

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-4aH-quinazolin-4-one?
The IUPAC name of 2-chloro-6-nitro-4aH-quinazolin-4-one (CID 91617328) is 2-chloro-6-nitro-4aH-quinazolin-4-one.
What is the SMILES notation for 2-chloro-6-nitro-4aH-quinazolin-4-one?
The canonical SMILES for 2-chloro-6-nitro-4aH-quinazolin-4-one is O=C1N=C(Cl)N=C2C=CC([N+](=O)[O-])=CC12.
What is the InChIKey of 2-chloro-6-nitro-4aH-quinazolin-4-one?
The InChIKey is TWWLRXLOIVTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O3/c9-8-10-6-2-1-4(12(14)15)3-5(6)7(13)11-8/h1-3,5H.
What are the key properties of 2-chloro-6-nitro-4aH-quinazolin-4-one?
2-chloro-6-nitro-4aH-quinazolin-4-one has a molecular weight of 225.59 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-4aH-quinazolin-4-one is sourced from PubChem (CID 91617328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).