3-butyl-7-chloro-6-nitroquinazolin-4-one

C12H12ClN3O3 — CID 12792095

IUPAC3-butyl-7-chloro-6-nitroquinazolin-4-one
SMILESCCCCn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H12ClN3O3/c1-2-3-4-15-7-14-10-6-9(13)11(16(18)19)5-8(10)12(15)17/h5-7H,2-4H2,1H3
InChIKeyFGSVKYIYWVBSTD-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.76
Rot. Bonds4

About 3-butyl-7-chloro-6-nitroquinazolin-4-one

3-butyl-7-chloro-6-nitroquinazolin-4-one (PubChem CID 12792095) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-butyl-7-chloro-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-7-chloro-6-nitroquinazolin-4-one
PubChem CID12792095
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-butyl-7-chloro-6-nitroquinazolin-4-one
SMILESCCCCn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C12H12ClN3O3/c1-2-3-4-15-7-14-10-6-9(13)11(16(18)19)5-8(10)12(15)17/h5-7H,2-4H2,1H3
InChIKeyFGSVKYIYWVBSTD-UHFFFAOYSA-N
XLogP2.76
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-chloro-6-nitroquinazolin-4-one?
The IUPAC name of 3-butyl-7-chloro-6-nitroquinazolin-4-one (CID 12792095) is 3-butyl-7-chloro-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-butyl-7-chloro-6-nitroquinazolin-4-one?
The canonical SMILES for 3-butyl-7-chloro-6-nitroquinazolin-4-one is CCCCn1cnc2cc(Cl)c([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-butyl-7-chloro-6-nitroquinazolin-4-one?
The InChIKey is FGSVKYIYWVBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-3-4-15-7-14-10-6-9(13)11(16(18)19)5-8(10)12(15)17/h5-7H,2-4H2,1H3.
What are the key properties of 3-butyl-7-chloro-6-nitroquinazolin-4-one?
3-butyl-7-chloro-6-nitroquinazolin-4-one has a molecular weight of 281.70 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-chloro-6-nitroquinazolin-4-one is sourced from PubChem (CID 12792095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).