1-isocyano-3-nitrobenzene;dihydrochloride

C7H6Cl2N2O2 — CID 173434944

IUPAC1-isocyano-3-nitrobenzene;dihydrochloride
SMILESCl.Cl.[C-]#[N+]c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O2.2ClH/c1-8-6-3-2-4-7(5-6)9(10)11;;/h2-5H;2*1H
InChIKeyUHDKCZMOCDZHDY-UHFFFAOYSA-N
MW221.04 g/mol
LogP2.99
Rot. Bonds1

About 1-isocyano-3-nitrobenzene;dihydrochloride

1-isocyano-3-nitrobenzene;dihydrochloride (PubChem CID 173434944) has the molecular formula C7H6Cl2N2O2 and a molecular weight of 221.04 g/mol. Its IUPAC name is 1-isocyano-3-nitrobenzene;dihydrochloride.

Molecular Properties

Compound Name1-isocyano-3-nitrobenzene;dihydrochloride
PubChem CID173434944
Molecular FormulaC7H6Cl2N2O2
Molecular Weight221.04 g/mol
Exact Mass219.98
IUPAC Name1-isocyano-3-nitrobenzene;dihydrochloride
SMILESCl.Cl.[C-]#[N+]c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O2.2ClH/c1-8-6-3-2-4-7(5-6)9(10)11;;/h2-5H;2*1H
InChIKeyUHDKCZMOCDZHDY-UHFFFAOYSA-N
XLogP2.99
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-isocyano-3-nitrobenzene;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitrobenzenediazonium
CID 10883106
1-(isocyanomethyl)-3-nitrobenzene
CID 2760181
3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59349704
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(3-nitrophenyl)phosphane
CID 101369545
CID 174796132
CID 174796132
1-methyl-3-nitrobenzene
CID 7422
azane;1-methyl-3-nitrobenzene
CID 174504430
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-methyl-3-nitrobenzene chloride
CID 20509973
bis(3-nitrophenyl)diazene
CID 10858607
1-bromo-3-nitrobenzene;zinc
CID 159421870

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-nitrobenzene;dihydrochloride?
The IUPAC name of 1-isocyano-3-nitrobenzene;dihydrochloride (CID 173434944) is 1-isocyano-3-nitrobenzene;dihydrochloride.
What is the SMILES notation for 1-isocyano-3-nitrobenzene;dihydrochloride?
The canonical SMILES for 1-isocyano-3-nitrobenzene;dihydrochloride is Cl.Cl.[C-]#[N+]c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-isocyano-3-nitrobenzene;dihydrochloride?
The InChIKey is UHDKCZMOCDZHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2.2ClH/c1-8-6-3-2-4-7(5-6)9(10)11;;/h2-5H;2*1H.
What are the key properties of 1-isocyano-3-nitrobenzene;dihydrochloride?
1-isocyano-3-nitrobenzene;dihydrochloride has a molecular weight of 221.04 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-nitrobenzene;dihydrochloride is sourced from PubChem (CID 173434944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).