5-chloro-6-nitro-3H-quinazolin-4-one

C8H4ClN3O3 — CID 135813639

IUPAC5-chloro-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc([N+](=O)[O-])c(Cl)c12
InChIInChI=1S/C8H4ClN3O3/c9-7-5(12(14)15)2-1-4-6(7)8(13)11-3-10-4/h1-3H,(H,10,11,13)
InChIKeyBSIYMYGGXPNUAM-UHFFFAOYSA-N
MW225.59 g/mol
LogP1.48
Rot. Bonds1

About 5-chloro-6-nitro-3H-quinazolin-4-one

5-chloro-6-nitro-3H-quinazolin-4-one (PubChem CID 135813639) has the molecular formula C8H4ClN3O3 and a molecular weight of 225.59 g/mol. Its IUPAC name is 5-chloro-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-6-nitro-3H-quinazolin-4-one
PubChem CID135813639
Molecular FormulaC8H4ClN3O3
Molecular Weight225.59 g/mol
Exact Mass224.99
IUPAC Name5-chloro-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc([N+](=O)[O-])c(Cl)c12
InChIInChI=1S/C8H4ClN3O3/c9-7-5(12(14)15)2-1-4-6(7)8(13)11-3-10-4/h1-3H,(H,10,11,13)
InChIKeyBSIYMYGGXPNUAM-UHFFFAOYSA-N
XLogP1.48
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.59
LogP ≤ 51.48
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 5-chloro-6-nitro-3H-quinazolin-4-one (CID 135813639) is 5-chloro-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 5-chloro-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 5-chloro-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2ccc([N+](=O)[O-])c(Cl)c12.
What is the InChIKey of 5-chloro-6-nitro-3H-quinazolin-4-one?
The InChIKey is BSIYMYGGXPNUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O3/c9-7-5(12(14)15)2-1-4-6(7)8(13)11-3-10-4/h1-3H,(H,10,11,13).
What are the key properties of 5-chloro-6-nitro-3H-quinazolin-4-one?
5-chloro-6-nitro-3H-quinazolin-4-one has a molecular weight of 225.59 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135813639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).