2-chloro-5-nitrobenzonitrile;ethane

C9H9ClN2O2 — CID 142105227

IUPAC2-chloro-5-nitrobenzonitrile;ethane
SMILESCC.N#Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C7H3ClN2O2.C2H6/c8-7-2-1-6(10(11)12)3-5(7)4-9;1-2/h1-3H;1-2H3
InChIKeyQHCFZIGJGUGUBA-UHFFFAOYSA-N
MW212.64 g/mol
LogP3.15
Rot. Bonds1

About 2-chloro-5-nitrobenzonitrile;ethane

2-chloro-5-nitrobenzonitrile;ethane (PubChem CID 142105227) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzonitrile;ethane.

Molecular Properties

Compound Name2-chloro-5-nitrobenzonitrile;ethane
PubChem CID142105227
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name2-chloro-5-nitrobenzonitrile;ethane
SMILESCC.N#Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C7H3ClN2O2.C2H6/c8-7-2-1-6(10(11)12)3-5(7)4-9;1-2/h1-3H;1-2H3
InChIKeyQHCFZIGJGUGUBA-UHFFFAOYSA-N
XLogP3.15
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-5-nitrobenzonitrile;ethane with MolForge

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

Launch Full Analysis

Related Compounds

2-cyano-4-nitrophenolate
CID 15373227
1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene
CID 135080193
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
2-chloro-5-(4-hydroxy-3-nitrophenyl)benzonitrile
CID 53221678
2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
CID 158520022
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
2-ethyl-4-nitrobenzonitrile
CID 67236310

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzonitrile;ethane?
The IUPAC name of 2-chloro-5-nitrobenzonitrile;ethane (CID 142105227) is 2-chloro-5-nitrobenzonitrile;ethane.
What is the SMILES notation for 2-chloro-5-nitrobenzonitrile;ethane?
The canonical SMILES for 2-chloro-5-nitrobenzonitrile;ethane is CC.N#Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitrobenzonitrile;ethane?
The InChIKey is QHCFZIGJGUGUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2.C2H6/c8-7-2-1-6(10(11)12)3-5(7)4-9;1-2/h1-3H;1-2H3.
What are the key properties of 2-chloro-5-nitrobenzonitrile;ethane?
2-chloro-5-nitrobenzonitrile;ethane has a molecular weight of 212.64 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzonitrile;ethane is sourced from PubChem (CID 142105227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).