2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile

C14H5ClN6O8 — CID 89389493

IUPAC2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2ClN3O4.C7H3N3O4/c8-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15;8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-2H;1-3H
InChIKeyWMRCAXIXHHNVFL-UHFFFAOYSA-N
MW420.68 g/mol
LogP3.40
Rot. Bonds4

About 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile

2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile (PubChem CID 89389493) has the molecular formula C14H5ClN6O8 and a molecular weight of 420.68 g/mol. Its IUPAC name is 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
PubChem CID89389493
Molecular FormulaC14H5ClN6O8
Molecular Weight420.68 g/mol
Exact Mass419.99
IUPAC Name2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7H2ClN3O4.C7H3N3O4/c8-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15;8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-2H;1-3H
InChIKeyWMRCAXIXHHNVFL-UHFFFAOYSA-N
XLogP3.40
TPSA220.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
CID 4257451
3,5-dinitrobenzonitrile
CID 20062
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
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;3,5-dinitrobenzonitrile?
The IUPAC name of 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile (CID 89389493) is 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile?
The canonical SMILES for 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile is N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile?
The InChIKey is WMRCAXIXHHNVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3O4.C7H3N3O4/c8-7-4(3-9)1-5(10(12)13)2-6(7)11(14)15;8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-2H;1-3H.
What are the key properties of 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile?
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile has a molecular weight of 420.68 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile is sourced from PubChem (CID 89389493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).