2-chloro-3,5-dinitrobenzonitrile

C7H2ClN3O4 — CID 4257451

IUPAC2-chloro-3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2ClN3O4/c8-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15/h1-2H
InChIKeyGXBZQHWSOAJTLZ-UHFFFAOYSA-N
MW227.56 g/mol
LogP2.03
Rot. Bonds2

About 2-chloro-3,5-dinitrobenzonitrile

2-chloro-3,5-dinitrobenzonitrile (PubChem CID 4257451) has the molecular formula C7H2ClN3O4 and a molecular weight of 227.56 g/mol. Its IUPAC name is 2-chloro-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-chloro-3,5-dinitrobenzonitrile
PubChem CID4257451
Molecular FormulaC7H2ClN3O4
Molecular Weight227.56 g/mol
Exact Mass226.97
IUPAC Name2-chloro-3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2ClN3O4/c8-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15/h1-2H
InChIKeyGXBZQHWSOAJTLZ-UHFFFAOYSA-N
XLogP2.03
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.56
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
3-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015341
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
CID 19779377
2-amino-3-chloro-5-nitrobenzonitrile;hydrochloride
CID 158520022
3,5-dinitrobenzonitrile
CID 20062
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitrobenzonitrile?
The IUPAC name of 2-chloro-3,5-dinitrobenzonitrile (CID 4257451) is 2-chloro-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-chloro-3,5-dinitrobenzonitrile?
The canonical SMILES for 2-chloro-3,5-dinitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3,5-dinitrobenzonitrile?
The InChIKey is GXBZQHWSOAJTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3O4/c8-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15/h1-2H.
What are the key properties of 2-chloro-3,5-dinitrobenzonitrile?
2-chloro-3,5-dinitrobenzonitrile has a molecular weight of 227.56 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitrobenzonitrile is sourced from PubChem (CID 4257451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).