3-benzyl-2-methyl-6-nitroquinazolin-4-one

C16H13N3O3 — CID 1463484

IUPAC3-benzyl-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H13N3O3/c1-11-17-15-8-7-13(19(21)22)9-14(15)16(20)18(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyMDQVVZFCVPSFGE-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.66
Rot. Bonds3

About 3-benzyl-2-methyl-6-nitroquinazolin-4-one

3-benzyl-2-methyl-6-nitroquinazolin-4-one (PubChem CID 1463484) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-benzyl-2-methyl-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-methyl-6-nitroquinazolin-4-one
PubChem CID1463484
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-benzyl-2-methyl-6-nitroquinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H13N3O3/c1-11-17-15-8-7-13(19(21)22)9-14(15)16(20)18(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyMDQVVZFCVPSFGE-UHFFFAOYSA-N
XLogP2.66
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.66
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-benzyl-2-methyl-6-nitroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-methyl-6-nitroquinazolin-4-one (CID 1463484) is 3-benzyl-2-methyl-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-methyl-6-nitroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-methyl-6-nitroquinazolin-4-one is Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methyl-6-nitroquinazolin-4-one?
The InChIKey is MDQVVZFCVPSFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-11-17-15-8-7-13(19(21)22)9-14(15)16(20)18(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-benzyl-2-methyl-6-nitroquinazolin-4-one?
3-benzyl-2-methyl-6-nitroquinazolin-4-one has a molecular weight of 295.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyl-6-nitroquinazolin-4-one is sourced from PubChem (CID 1463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).