[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene

C14H14BrNO2 — CID 10590893

IUPAC[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(=C/c1ccccc1)C1=CC(Br)CCC1
InChIInChI=1S/C14H14BrNO2/c15-13-8-4-7-12(10-13)14(16(17)18)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2/b14-9+
InChIKeyAJHWSZCMZMMMRR-NTEUORMPSA-N
MW308.17 g/mol
LogP4.18
Rot. Bonds3

About [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene

[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene (PubChem CID 10590893) has the molecular formula C14H14BrNO2 and a molecular weight of 308.17 g/mol. Its IUPAC name is [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene
PubChem CID10590893
Molecular FormulaC14H14BrNO2
Molecular Weight308.17 g/mol
Exact Mass307.02
IUPAC Name[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(=C/c1ccccc1)C1=CC(Br)CCC1
InChIInChI=1S/C14H14BrNO2/c15-13-8-4-7-12(10-13)14(16(17)18)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2/b14-9+
InChIKeyAJHWSZCMZMMMRR-NTEUORMPSA-N
XLogP4.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene?
The IUPAC name of [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene (CID 10590893) is [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene.
What is the SMILES notation for [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene?
The canonical SMILES for [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene is O=[N+]([O-])/C(=C/c1ccccc1)C1=CC(Br)CCC1.
What is the InChIKey of [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene?
The InChIKey is AJHWSZCMZMMMRR-NTEUORMPSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-13-8-4-7-12(10-13)14(16(17)18)9-11-5-2-1-3-6-11/h1-3,5-6,9-10,13H,4,7-8H2/b14-9+.
What are the key properties of [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene?
[(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene has a molecular weight of 308.17 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-bromocyclohexen-1-yl)-2-nitroethenyl]benzene is sourced from PubChem (CID 10590893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).