1-bromo-2-[(E)-2-nitroethenyl]naphthalene

C12H8BrNO2 — CID 135381885

IUPAC1-bromo-2-[(E)-2-nitroethenyl]naphthalene
SMILESO=[N+]([O-])/C=C/c1ccc2ccccc2c1Br
InChIInChI=1S/C12H8BrNO2/c13-12-10(7-8-14(15)16)6-5-9-3-1-2-4-11(9)12/h1-8H/b8-7+
InChIKeyZJYXUYVLTCHKLW-BQYQJAHWSA-N
MW278.11 g/mol
LogP3.85
Rot. Bonds2

About 1-bromo-2-[(E)-2-nitroethenyl]naphthalene

1-bromo-2-[(E)-2-nitroethenyl]naphthalene (PubChem CID 135381885) has the molecular formula C12H8BrNO2 and a molecular weight of 278.11 g/mol. Its IUPAC name is 1-bromo-2-[(E)-2-nitroethenyl]naphthalene.

Molecular Properties

Compound Name1-bromo-2-[(E)-2-nitroethenyl]naphthalene
PubChem CID135381885
Molecular FormulaC12H8BrNO2
Molecular Weight278.11 g/mol
Exact Mass276.97
IUPAC Name1-bromo-2-[(E)-2-nitroethenyl]naphthalene
SMILESO=[N+]([O-])/C=C/c1ccc2ccccc2c1Br
InChIInChI=1S/C12H8BrNO2/c13-12-10(7-8-14(15)16)6-5-9-3-1-2-4-11(9)12/h1-8H/b8-7+
InChIKeyZJYXUYVLTCHKLW-BQYQJAHWSA-N
XLogP3.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.85
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-bromo-2-[(E)-2-nitroethenyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-2-nitroethenyl]naphthalene?
The IUPAC name of 1-bromo-2-[(E)-2-nitroethenyl]naphthalene (CID 135381885) is 1-bromo-2-[(E)-2-nitroethenyl]naphthalene.
What is the SMILES notation for 1-bromo-2-[(E)-2-nitroethenyl]naphthalene?
The canonical SMILES for 1-bromo-2-[(E)-2-nitroethenyl]naphthalene is O=[N+]([O-])/C=C/c1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-[(E)-2-nitroethenyl]naphthalene?
The InChIKey is ZJYXUYVLTCHKLW-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H8BrNO2/c13-12-10(7-8-14(15)16)6-5-9-3-1-2-4-11(9)12/h1-8H/b8-7+.
What are the key properties of 1-bromo-2-[(E)-2-nitroethenyl]naphthalene?
1-bromo-2-[(E)-2-nitroethenyl]naphthalene has a molecular weight of 278.11 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-2-nitroethenyl]naphthalene is sourced from PubChem (CID 135381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).