2,6-dichloro-3,5-dinitrobenzonitrile

C7HCl2N3O4 — CID 154236492

IUPAC2,6-dichloro-3,5-dinitrobenzonitrile
SMILESN#Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7HCl2N3O4/c8-6-3(2-10)7(9)5(12(15)16)1-4(6)11(13)14/h1H
InChIKeyAILZELNZMCLRSA-UHFFFAOYSA-N
MW262.01 g/mol
LogP2.68
Rot. Bonds2

About 2,6-dichloro-3,5-dinitrobenzonitrile

2,6-dichloro-3,5-dinitrobenzonitrile (PubChem CID 154236492) has the molecular formula C7HCl2N3O4 and a molecular weight of 262.01 g/mol. Its IUPAC name is 2,6-dichloro-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2,6-dichloro-3,5-dinitrobenzonitrile
PubChem CID154236492
Molecular FormulaC7HCl2N3O4
Molecular Weight262.01 g/mol
Exact Mass260.93
IUPAC Name2,6-dichloro-3,5-dinitrobenzonitrile
SMILESN#Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C7HCl2N3O4/c8-6-3(2-10)7(9)5(12(15)16)1-4(6)11(13)14/h1H
InChIKeyAILZELNZMCLRSA-UHFFFAOYSA-N
XLogP2.68
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.01
LogP ≤ 52.68
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

2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2,4,5-trichloro-6-(3-chloro-2-methyl-4,6-dinitroanilino)benzene-1,3-dicarbonitrile
CID 90307341
6-chloro-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonitrile
CID 21189950
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile
CID 21466910
2-(3-chloro-2-cyano-4-nitrophenyl)acetic acid
CID 131611730
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3,5-dinitrobenzonitrile?
The IUPAC name of 2,6-dichloro-3,5-dinitrobenzonitrile (CID 154236492) is 2,6-dichloro-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2,6-dichloro-3,5-dinitrobenzonitrile?
The canonical SMILES for 2,6-dichloro-3,5-dinitrobenzonitrile is N#Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2,6-dichloro-3,5-dinitrobenzonitrile?
The InChIKey is AILZELNZMCLRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl2N3O4/c8-6-3(2-10)7(9)5(12(15)16)1-4(6)11(13)14/h1H.
What are the key properties of 2,6-dichloro-3,5-dinitrobenzonitrile?
2,6-dichloro-3,5-dinitrobenzonitrile has a molecular weight of 262.01 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3,5-dinitrobenzonitrile is sourced from PubChem (CID 154236492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).