1,3-dichloro-2-[(E)-2-nitroethenyl]benzene

C8H5Cl2NO2 — CID 5369223

IUPAC1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H/b5-4+
InChIKeyVXNHQIKJDIOBEC-SNAWJCMRSA-N
MW218.04 g/mol
LogP3.24
Rot. Bonds2

About 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene

1,3-dichloro-2-[(E)-2-nitroethenyl]benzene (PubChem CID 5369223) has the molecular formula C8H5Cl2NO2 and a molecular weight of 218.04 g/mol. Its IUPAC name is 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
PubChem CID5369223
Molecular FormulaC8H5Cl2NO2
Molecular Weight218.04 g/mol
Exact Mass216.97
IUPAC Name1,3-dichloro-2-[(E)-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H/b5-4+
InChIKeyVXNHQIKJDIOBEC-SNAWJCMRSA-N
XLogP3.24
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene (CID 5369223) is 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene is O=[N+]([O-])/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene?
The InChIKey is VXNHQIKJDIOBEC-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H5Cl2NO2/c9-7-2-1-3-8(10)6(7)4-5-11(12)13/h1-5H/b5-4+.
What are the key properties of 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene?
1,3-dichloro-2-[(E)-2-nitroethenyl]benzene has a molecular weight of 218.04 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 5369223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).