4-(dichloromethyl)-3-nitrobenzonitrile

C8H4Cl2N2O2 — CID 14468232

IUPAC4-(dichloromethyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(Cl)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4Cl2N2O2/c9-8(10)6-2-1-5(4-11)3-7(6)12(13)14/h1-3,8H
InChIKeyCTKSPQWVCCURLN-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.94
Rot. Bonds2

About 4-(dichloromethyl)-3-nitrobenzonitrile

4-(dichloromethyl)-3-nitrobenzonitrile (PubChem CID 14468232) has the molecular formula C8H4Cl2N2O2 and a molecular weight of 231.04 g/mol. Its IUPAC name is 4-(dichloromethyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(dichloromethyl)-3-nitrobenzonitrile
PubChem CID14468232
Molecular FormulaC8H4Cl2N2O2
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name4-(dichloromethyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(Cl)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C8H4Cl2N2O2/c9-8(10)6-2-1-5(4-11)3-7(6)12(13)14/h1-3,8H
InChIKeyCTKSPQWVCCURLN-UHFFFAOYSA-N
XLogP2.94
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-[(1S,2R)-1,2-dichloro-2-[3-[(1R,2R)-1,2-dichloro-2-(4-cyano-2-nitrophenyl)ethyl]phenyl]ethyl]-3-nitrobenzonitrile
CID 100805637
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-amino-3-nitrobenzonitrile
CID 595901
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
sodium 3-nitro-4-sulfanylbenzonitrile
CID 23676650
3-amino-4-nitrobenzonitrile
CID 11491982
4-cyano-2-nitrobenzenesulfinic acid
CID 165449916
4-(1-hydroxy-2-morpholin-4-ylethyl)-3-nitrobenzonitrile
CID 175150111
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
4-(4-chlorobutan-2-ylsulfanyl)-3-nitrobenzonitrile
CID 66137883

Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(dichloromethyl)-3-nitrobenzonitrile (CID 14468232) is 4-(dichloromethyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(dichloromethyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(dichloromethyl)-3-nitrobenzonitrile is N#Cc1ccc(C(Cl)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(dichloromethyl)-3-nitrobenzonitrile?
The InChIKey is CTKSPQWVCCURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O2/c9-8(10)6-2-1-5(4-11)3-7(6)12(13)14/h1-3,8H.
What are the key properties of 4-(dichloromethyl)-3-nitrobenzonitrile?
4-(dichloromethyl)-3-nitrobenzonitrile has a molecular weight of 231.04 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-3-nitrobenzonitrile is sourced from PubChem (CID 14468232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).