2-(chloromethyl)-6-nitro-3H-quinazolin-4-one

C9H6ClN3O3 — CID 135932529

IUPAC2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H6ClN3O3/c10-4-8-11-7-2-1-5(13(15)16)3-6(7)9(14)12-8/h1-3H,4H2,(H,11,12,14)
InChIKeyFHZNLGDZQALHDT-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.57
Rot. Bonds2

About 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one

2-(chloromethyl)-6-nitro-3H-quinazolin-4-one (PubChem CID 135932529) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
PubChem CID135932529
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]c(CCl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H6ClN3O3/c10-4-8-11-7-2-1-5(13(15)16)3-6(7)9(14)12-8/h1-3H,4H2,(H,11,12,14)
InChIKeyFHZNLGDZQALHDT-UHFFFAOYSA-N
XLogP1.57
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one (CID 135932529) is 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one is O=c1[nH]c(CCl)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one?
The InChIKey is FHZNLGDZQALHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c10-4-8-11-7-2-1-5(13(15)16)3-6(7)9(14)12-8/h1-3H,4H2,(H,11,12,14).
What are the key properties of 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one?
2-(chloromethyl)-6-nitro-3H-quinazolin-4-one has a molecular weight of 239.62 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135932529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).