[(E)-2-(nitromethyl)pent-3-enyl]benzene

C12H15NO2 — CID 134966399

IUPAC[(E)-2-(nitromethyl)pent-3-enyl]benzene
SMILESC/C=C/C(Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-2-6-12(10-13(14)15)9-11-7-4-3-5-8-11/h2-8,12H,9-10H2,1H3/b6-2+
InChIKeyUKLNBHGVCDWKPE-QHHAFSJGSA-N
MW205.26 g/mol
LogP2.70
Rot. Bonds5

About [(E)-2-(nitromethyl)pent-3-enyl]benzene

[(E)-2-(nitromethyl)pent-3-enyl]benzene (PubChem CID 134966399) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [(E)-2-(nitromethyl)pent-3-enyl]benzene.

Molecular Properties

Compound Name[(E)-2-(nitromethyl)pent-3-enyl]benzene
PubChem CID134966399
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[(E)-2-(nitromethyl)pent-3-enyl]benzene
SMILESC/C=C/C(Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C12H15NO2/c1-2-6-12(10-13(14)15)9-11-7-4-3-5-8-11/h2-8,12H,9-10H2,1H3/b6-2+
InChIKeyUKLNBHGVCDWKPE-QHHAFSJGSA-N
XLogP2.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Beta-Nitrostyrene
CID 7626
beta-nitrostyrene, (E)-
CID 5284459
1-Phenyl-2-nitropropene
CID 1549520
trans-4-Methyl-beta-nitrostyrene
CID 674135
1-Nitro-2-phenylethane
CID 80208
1-methyl-2-((E)-2-nitroethenyl)benzene
CID 12623345
[(Z)-2-nitroethenyl]benzene
CID 5462567
(Nitromethyl)benzene
CID 69321
1-Methyl-4-(2-nitroethenyl)benzene
CID 286735
2-Nitro-1-phenylpropane
CID 86546
[(1E)-2-Nitrobut-1-en-1-yl]benzene
CID 5355004
Benzene, dinitroethyl-
CID 213516

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(nitromethyl)pent-3-enyl]benzene?
The IUPAC name of [(E)-2-(nitromethyl)pent-3-enyl]benzene (CID 134966399) is [(E)-2-(nitromethyl)pent-3-enyl]benzene.
What is the SMILES notation for [(E)-2-(nitromethyl)pent-3-enyl]benzene?
The canonical SMILES for [(E)-2-(nitromethyl)pent-3-enyl]benzene is C/C=C/C(Cc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of [(E)-2-(nitromethyl)pent-3-enyl]benzene?
The InChIKey is UKLNBHGVCDWKPE-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-6-12(10-13(14)15)9-11-7-4-3-5-8-11/h2-8,12H,9-10H2,1H3/b6-2+.
What are the key properties of [(E)-2-(nitromethyl)pent-3-enyl]benzene?
[(E)-2-(nitromethyl)pent-3-enyl]benzene has a molecular weight of 205.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(nitromethyl)pent-3-enyl]benzene is sourced from PubChem (CID 134966399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).