2,3-dichloro-4-nitrobenzonitrile

C7H2Cl2N2O2 — CID 18980576

IUPAC2,3-dichloro-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Cl)c1Cl
InChIInChI=1S/C7H2Cl2N2O2/c8-6-4(3-10)1-2-5(7(6)9)11(12)13/h1-2H
InChIKeyUVQPJOHHDFHYEE-UHFFFAOYSA-N
MW217.01 g/mol
LogP2.77
Rot. Bonds1

About 2,3-dichloro-4-nitrobenzonitrile

2,3-dichloro-4-nitrobenzonitrile (PubChem CID 18980576) has the molecular formula C7H2Cl2N2O2 and a molecular weight of 217.01 g/mol. Its IUPAC name is 2,3-dichloro-4-nitrobenzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-nitrobenzonitrile
PubChem CID18980576
Molecular FormulaC7H2Cl2N2O2
Molecular Weight217.01 g/mol
Exact Mass215.95
IUPAC Name2,3-dichloro-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Cl)c1Cl
InChIInChI=1S/C7H2Cl2N2O2/c8-6-4(3-10)1-2-5(7(6)9)11(12)13/h1-2H
InChIKeyUVQPJOHHDFHYEE-UHFFFAOYSA-N
XLogP2.77
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.01
LogP ≤ 52.77
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'}

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Related Compounds

3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
CID 10014828
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
3-fluoro-4-nitro-2-sulfanylbenzonitrile
CID 171012215
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
2-(3-chloro-4-cyano-2-nitrophenyl)acetic acid
CID 131611729
5-amino-2-nitrobenzonitrile
CID 53400683

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-nitrobenzonitrile?
The IUPAC name of 2,3-dichloro-4-nitrobenzonitrile (CID 18980576) is 2,3-dichloro-4-nitrobenzonitrile.
What is the SMILES notation for 2,3-dichloro-4-nitrobenzonitrile?
The canonical SMILES for 2,3-dichloro-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-nitrobenzonitrile?
The InChIKey is UVQPJOHHDFHYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2N2O2/c8-6-4(3-10)1-2-5(7(6)9)11(12)13/h1-2H.
What are the key properties of 2,3-dichloro-4-nitrobenzonitrile?
2,3-dichloro-4-nitrobenzonitrile has a molecular weight of 217.01 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-nitrobenzonitrile is sourced from PubChem (CID 18980576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).