3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one

C17H16N4O3 — CID 3650080

IUPAC3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
SMILESCc1cc(C=C[N+](=O)[O-])c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C17H16N4O3/c1-11-10-14(8-9-19(23)24)12(2)20(11)21-13(3)18-16-7-5-4-6-15(16)17(21)22/h4-10H,1-3H3
InChIKeyJKUZHRVFDBWBNI-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.68
Rot. Bonds3

About 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one

3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one (PubChem CID 3650080) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
PubChem CID3650080
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
SMILESCc1cc(C=C[N+](=O)[O-])c(C)n1-n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C17H16N4O3/c1-11-10-14(8-9-19(23)24)12(2)20(11)21-13(3)18-16-7-5-4-6-15(16)17(21)22/h4-10H,1-3H3
InChIKeyJKUZHRVFDBWBNI-UHFFFAOYSA-N
XLogP2.68
TPSA82.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorophenyl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 3909191
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5030672
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-hydroxybenzamide
CID 3345324
2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 4576005
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-3-fluorobenzamide
CID 4542846
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 4618863
3-chloro-N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 3451840
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 4618607
5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135516955
N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 3333879
5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 4276103
2-methyl-3-(4-oxo-2-phenylquinazolin-3-yl)quinazolin-4-one
CID 11245968

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one?
The IUPAC name of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one (CID 3650080) is 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one is Cc1cc(C=C[N+](=O)[O-])c(C)n1-n1c(C)nc2ccccc2c1=O.
What is the InChIKey of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one?
The InChIKey is JKUZHRVFDBWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11-10-14(8-9-19(23)24)12(2)20(11)21-13(3)18-16-7-5-4-6-15(16)17(21)22/h4-10H,1-3H3.
What are the key properties of 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one?
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one has a molecular weight of 324.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one is sourced from PubChem (CID 3650080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).