1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene

C8H5Cl2NO2 — CID 14971162

IUPAC1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(Cl)=C/c1ccc(Cl)cc1
InChIInChI=1S/C8H5Cl2NO2/c9-7-3-1-6(2-4-7)5-8(10)11(12)13/h1-5H/b8-5+
InChIKeyBHJZCMCYOIOWOI-VMPITWQZSA-N
MW218.04 g/mol
LogP3.15
Rot. Bonds2

About 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene

1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene (PubChem CID 14971162) has the molecular formula C8H5Cl2NO2 and a molecular weight of 218.04 g/mol. Its IUPAC name is 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene
PubChem CID14971162
Molecular FormulaC8H5Cl2NO2
Molecular Weight218.04 g/mol
Exact Mass216.97
IUPAC Name1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene
SMILESO=[N+]([O-])/C(Cl)=C/c1ccc(Cl)cc1
InChIInChI=1S/C8H5Cl2NO2/c9-7-3-1-6(2-4-7)5-8(10)11(12)13/h1-5H/b8-5+
InChIKeyBHJZCMCYOIOWOI-VMPITWQZSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene?
The IUPAC name of 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene (CID 14971162) is 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene.
What is the SMILES notation for 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene?
The canonical SMILES for 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene is O=[N+]([O-])/C(Cl)=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene?
The InChIKey is BHJZCMCYOIOWOI-VMPITWQZSA-N. The full InChI is InChI=1S/C8H5Cl2NO2/c9-7-3-1-6(2-4-7)5-8(10)11(12)13/h1-5H/b8-5+.
What are the key properties of 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene?
1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene has a molecular weight of 218.04 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(Z)-2-chloro-2-nitroethenyl]benzene is sourced from PubChem (CID 14971162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).