4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile

C9H5ClN2O2 — CID 162669473

IUPAC4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C(\Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C9H5ClN2O2/c10-9(12(13)14)5-7-1-3-8(6-11)4-2-7/h1-5H/b9-5+
InChIKeyFANJWHGFCTYOCN-WEVVVXLNSA-N
MW208.60 g/mol
LogP2.37
Rot. Bonds2

About 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile

4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile (PubChem CID 162669473) has the molecular formula C9H5ClN2O2 and a molecular weight of 208.60 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile
PubChem CID162669473
Molecular FormulaC9H5ClN2O2
Molecular Weight208.60 g/mol
Exact Mass208.00
IUPAC Name4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C(\Cl)[N+](=O)[O-])cc1
InChIInChI=1S/C9H5ClN2O2/c10-9(12(13)14)5-7-1-3-8(6-11)4-2-7/h1-5H/b9-5+
InChIKeyFANJWHGFCTYOCN-WEVVVXLNSA-N
XLogP2.37
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile (CID 162669473) is 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile is N#Cc1ccc(/C=C(\Cl)[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile?
The InChIKey is FANJWHGFCTYOCN-WEVVVXLNSA-N. The full InChI is InChI=1S/C9H5ClN2O2/c10-9(12(13)14)5-7-1-3-8(6-11)4-2-7/h1-5H/b9-5+.
What are the key properties of 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile?
4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile has a molecular weight of 208.60 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-nitroethenyl]benzonitrile is sourced from PubChem (CID 162669473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).