6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one

C17H13N3O3 — CID 13189070

IUPAC6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one
SMILESC=CCn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13N3O3/c1-2-10-19-15-9-8-13(20(22)23)11-14(15)16(18-17(19)21)12-6-4-3-5-7-12/h2-9,11H,1,10H2
InChIKeyDBLVVCOHHALHSX-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.16
Rot. Bonds4

About 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one

6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one (PubChem CID 13189070) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one.

Molecular Properties

Compound Name6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one
PubChem CID13189070
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one
SMILESC=CCn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H13N3O3/c1-2-10-19-15-9-8-13(20(22)23)11-14(15)16(18-17(19)21)12-6-4-3-5-7-12/h2-9,11H,1,10H2
InChIKeyDBLVVCOHHALHSX-UHFFFAOYSA-N
XLogP3.16
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one?
The IUPAC name of 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one (CID 13189070) is 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one.
What is the SMILES notation for 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one?
The canonical SMILES for 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one is C=CCn1c(=O)nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one?
The InChIKey is DBLVVCOHHALHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-2-10-19-15-9-8-13(20(22)23)11-14(15)16(18-17(19)21)12-6-4-3-5-7-12/h2-9,11H,1,10H2.
What are the key properties of 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one?
6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one has a molecular weight of 307.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-phenyl-1-prop-2-enylquinazolin-2-one is sourced from PubChem (CID 13189070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).