3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one

C12H11N3O3S — CID 114588883

IUPAC3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2[nH]c(=S)n1C1CCC1
InChIInChI=1S/C12H11N3O3S/c16-11-9-5-4-8(15(17)18)6-10(9)13-12(19)14(11)7-2-1-3-7/h4-7H,1-3H2,(H,13,19)
InChIKeyZTCJTHRMKOJSOG-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.69
Rot. Bonds2

About 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one

3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588883) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588883
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2[nH]c(=S)n1C1CCC1
InChIInChI=1S/C12H11N3O3S/c16-11-9-5-4-8(15(17)18)6-10(9)13-12(19)14(11)7-2-1-3-7/h4-7H,1-3H2,(H,13,19)
InChIKeyZTCJTHRMKOJSOG-UHFFFAOYSA-N
XLogP2.69
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one (CID 114588883) is 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2ccc([N+](=O)[O-])cc2[nH]c(=S)n1C1CCC1.
What is the InChIKey of 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZTCJTHRMKOJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-11-9-5-4-8(15(17)18)6-10(9)13-12(19)14(11)7-2-1-3-7/h4-7H,1-3H2,(H,13,19).
What are the key properties of 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one?
3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 277.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).