1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene

C13H15NO2 — CID 143415621

IUPAC1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
SMILESC=C/C(=C\C)Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15NO2/c1-4-11(5-2)9-12-6-7-13(14(15)16)8-10(12)3/h4-8H,1,9H2,2-3H3/b11-5+
InChIKeyKCFATIXKAHEEGF-VZUCSPMQSA-N
MW217.27 g/mol
LogP3.58
Rot. Bonds4

About 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene

1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene (PubChem CID 143415621) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
PubChem CID143415621
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
SMILESC=C/C(=C\C)Cc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15NO2/c1-4-11(5-2)9-12-6-7-13(14(15)16)8-10(12)3/h4-8H,1,9H2,2-3H3/b11-5+
InChIKeyKCFATIXKAHEEGF-VZUCSPMQSA-N
XLogP3.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.58
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene 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-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine
CID 143415620
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde
CID 129081716
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene?
The IUPAC name of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene (CID 143415621) is 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene is C=C/C(=C\C)Cc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene?
The InChIKey is KCFATIXKAHEEGF-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-11(5-2)9-12-6-7-13(14(15)16)8-10(12)3/h4-8H,1,9H2,2-3H3/b11-5+.
What are the key properties of 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene?
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene has a molecular weight of 217.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene is sourced from PubChem (CID 143415621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).