2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one

C17H15N3O3 — CID 1174021

IUPAC2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one
SMILESCc1cccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C17H15N3O3/c1-11-4-3-5-13(8-11)10-19-12(2)18-16-7-6-14(20(22)23)9-15(16)17(19)21/h3-9H,10H2,1-2H3
InChIKeySPVWQKGFZYAZQL-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.97
Rot. Bonds3

About 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one

2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one (PubChem CID 1174021) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one
PubChem CID1174021
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one
SMILESCc1cccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C17H15N3O3/c1-11-4-3-5-13(8-11)10-19-12(2)18-16-7-6-14(20(22)23)9-15(16)17(19)21/h3-9H,10H2,1-2H3
InChIKeySPVWQKGFZYAZQL-UHFFFAOYSA-N
XLogP2.97
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.97
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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Related Compounds

2-Methyl-3-(3-nitro-phenyl)-3H-quinazolin-4-one
CID 63719
6-Nitro-3,4-dihydroquinazolin-4-one
CID 135398502
7-nitro-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
CID 928447
3-methyl-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5377595
4(3H)-Quinazolinone, 2-methyl-3-phenethyl-
CID 63248
4(3H)-Quinazolinone, 3-methyl-6-nitro-
CID 63127
8-Methyl-2-(4-nitro-phenyl)-3H-quinazolin-4-one
CID 135457978
2-Methyl-3-(4-nitrophenyl)quinazolin-4-one
CID 63708
2-nitro-6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-11-one
CID 4259167
3-methyl-2-[(E)-2-(2-nitrophenyl)ethenyl]quinazolin-4-one
CID 5343305
4(3H)-Quinazolinone, 2-methyl-3-(2-propenyl)-
CID 919242
3-(2-Fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]-6-nitroquinazolin-4-one
CID 15993299

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one (CID 1174021) is 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one is Cc1cccc(Cn2c(C)nc3ccc([N+](=O)[O-])cc3c2=O)c1.
What is the InChIKey of 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is SPVWQKGFZYAZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-4-3-5-13(8-11)10-19-12(2)18-16-7-6-14(20(22)23)9-15(16)17(19)21/h3-9H,10H2,1-2H3.
What are the key properties of 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one?
2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 309.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methylphenyl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 1174021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).