[(E)-4-methyl-4-nitropent-1-enyl]benzene

C12H15NO2 — CID 12811933

IUPAC[(E)-4-methyl-4-nitropent-1-enyl]benzene
SMILESCC(C)(C/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-12(2,13(14)15)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3/b9-6+
InChIKeyINGPPBQOLPCWSC-RMKNXTFCSA-N
MW205.26 g/mol
LogP3.15
Rot. Bonds4

About [(E)-4-methyl-4-nitropent-1-enyl]benzene

[(E)-4-methyl-4-nitropent-1-enyl]benzene (PubChem CID 12811933) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [(E)-4-methyl-4-nitropent-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-4-methyl-4-nitropent-1-enyl]benzene
PubChem CID12811933
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[(E)-4-methyl-4-nitropent-1-enyl]benzene
SMILESCC(C)(C/C=C/c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-12(2,13(14)15)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3/b9-6+
InChIKeyINGPPBQOLPCWSC-RMKNXTFCSA-N
XLogP3.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.15
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 [(E)-4-methyl-4-nitropent-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

tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate
CID 56835696
[(E)-2-methyl-5-phenylpent-4-en-2-yl]benzene
CID 5370792
[(E)-4-isocyano-4-methylpent-1-enyl]benzene
CID 58555273
[(E)-4,4-bis(benzenesulfonyl)pent-1-enyl]benzene
CID 11015444
[(E)-4,4,4-tris(methylsulfanyl)but-1-enyl]benzene
CID 15833819
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
CID 174312615
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
(E)-2-methyl-6-phenylhex-5-en-2-ol
CID 82468818
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methyl-4-nitropent-1-enyl]benzene?
The IUPAC name of [(E)-4-methyl-4-nitropent-1-enyl]benzene (CID 12811933) is [(E)-4-methyl-4-nitropent-1-enyl]benzene.
What is the SMILES notation for [(E)-4-methyl-4-nitropent-1-enyl]benzene?
The canonical SMILES for [(E)-4-methyl-4-nitropent-1-enyl]benzene is CC(C)(C/C=C/c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(E)-4-methyl-4-nitropent-1-enyl]benzene?
The InChIKey is INGPPBQOLPCWSC-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H15NO2/c1-12(2,13(14)15)10-6-9-11-7-4-3-5-8-11/h3-9H,10H2,1-2H3/b9-6+.
What are the key properties of [(E)-4-methyl-4-nitropent-1-enyl]benzene?
[(E)-4-methyl-4-nitropent-1-enyl]benzene has a molecular weight of 205.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methyl-4-nitropent-1-enyl]benzene is sourced from PubChem (CID 12811933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).