4-chloro-3,5-dinitrobenzonitrile

C7H2ClN3O4 — CID 16008

IUPAC4-chloro-3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
InChIKeySCGDEDHSPCXGEC-UHFFFAOYSA-N
MW227.56 g/mol
LogP2.03
Rot. Bonds2

About 4-chloro-3,5-dinitrobenzonitrile

4-chloro-3,5-dinitrobenzonitrile (PubChem CID 16008) has the molecular formula C7H2ClN3O4 and a molecular weight of 227.56 g/mol. Its IUPAC name is 4-chloro-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name4-chloro-3,5-dinitrobenzonitrile
PubChem CID16008
Molecular FormulaC7H2ClN3O4
Molecular Weight227.56 g/mol
Exact Mass226.97
IUPAC Name4-chloro-3,5-dinitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
InChIKeySCGDEDHSPCXGEC-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-dinitrobenzonitrile?
The IUPAC name of 4-chloro-3,5-dinitrobenzonitrile (CID 16008) is 4-chloro-3,5-dinitrobenzonitrile.
What is the SMILES notation for 4-chloro-3,5-dinitrobenzonitrile?
The canonical SMILES for 4-chloro-3,5-dinitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3,5-dinitrobenzonitrile?
The InChIKey is SCGDEDHSPCXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H.
What are the key properties of 4-chloro-3,5-dinitrobenzonitrile?
4-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 4-chloro-3,5-dinitrobenzonitrile is sourced from PubChem (CID 16008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).