4-chloro-5-nitrobenzene-1,2-dicarbonitrile

C8H2ClN3O2 — CID 18931016

IUPAC4-chloro-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Cl)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H2ClN3O2/c9-7-1-5(3-10)6(4-11)2-8(7)12(13)14/h1-2H
InChIKeyNPQZNLNFIOPKRG-UHFFFAOYSA-N
MW207.58 g/mol
LogP1.99
Rot. Bonds1

About 4-chloro-5-nitrobenzene-1,2-dicarbonitrile

4-chloro-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 18931016) has the molecular formula C8H2ClN3O2 and a molecular weight of 207.58 g/mol. Its IUPAC name is 4-chloro-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID18931016
Molecular FormulaC8H2ClN3O2
Molecular Weight207.58 g/mol
Exact Mass206.98
IUPAC Name4-chloro-5-nitrobenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(Cl)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C8H2ClN3O2/c9-7-1-5(3-10)6(4-11)2-8(7)12(13)14/h1-2H
InChIKeyNPQZNLNFIOPKRG-UHFFFAOYSA-N
XLogP1.99
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.58
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
2-chloro-4-cyano-5-nitrobenzoic acid
CID 119016703
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
4-amino-7-chloro-6-nitroquinoline-3-carbonitrile
CID 174425555
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-chloro-5-nitrobenzene-1,2-dicarbonitrile (CID 18931016) is 4-chloro-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-chloro-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-chloro-5-nitrobenzene-1,2-dicarbonitrile is N#Cc1cc(Cl)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-chloro-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is NPQZNLNFIOPKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClN3O2/c9-7-1-5(3-10)6(4-11)2-8(7)12(13)14/h1-2H.
What are the key properties of 4-chloro-5-nitrobenzene-1,2-dicarbonitrile?
4-chloro-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 207.58 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 18931016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).