1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene

C17H17NO2 — CID 76948475

IUPAC1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
SMILESCc1ccc(C)c(C=C(Cc2ccccc2)[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO2/c1-13-8-9-14(2)16(10-13)12-17(18(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyOYBYSQREUUTTDC-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.16
Rot. Bonds4

About 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene

1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene (PubChem CID 76948475) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
PubChem CID76948475
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
SMILESCc1ccc(C)c(C=C(Cc2ccccc2)[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO2/c1-13-8-9-14(2)16(10-13)12-17(18(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyOYBYSQREUUTTDC-UHFFFAOYSA-N
XLogP4.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene 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

1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948601
1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
4-methyl-2-(2-nitrobut-1-enyl)phenol
CID 175481161
1-chloro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948604
2-[(E)-3-(4-ethylphenyl)-2-nitroprop-2-enyl]-1,4-dimethylbenzene
CID 135016876
5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
CID 114239486
4-methoxy-1-methyl-2-[(E)-2-nitrobut-1-enyl]benzene
CID 169246544
2,4-dimethyl-1-(4-methyl-2-nitropent-1-enyl)benzene
CID 76948829
1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole
CID 77133194
1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
CID 77113060
1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene
CID 115528222
(2Z)-2-[(2,5-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 87745866

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene?
The IUPAC name of 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene (CID 76948475) is 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene.
What is the SMILES notation for 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene?
The canonical SMILES for 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene is Cc1ccc(C)c(C=C(Cc2ccccc2)[N+](=O)[O-])c1.
What is the InChIKey of 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene?
The InChIKey is OYBYSQREUUTTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-13-8-9-14(2)16(10-13)12-17(18(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene?
1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene has a molecular weight of 267.33 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene is sourced from PubChem (CID 76948475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).