2,3-dichloro-6-isocyanatobenzonitrile

C8H2Cl2N2O — CID 169355906

IUPAC2,3-dichloro-6-isocyanatobenzonitrile
SMILESN#Cc1c(N=C=O)ccc(Cl)c1Cl
InChIInChI=1S/C8H2Cl2N2O/c9-6-1-2-7(12-4-13)5(3-11)8(6)10/h1-2H
InChIKeyBSMOTOHEHSLVBH-UHFFFAOYSA-N
MW213.02 g/mol
LogP2.83
Rot. Bonds1

About 2,3-dichloro-6-isocyanatobenzonitrile

2,3-dichloro-6-isocyanatobenzonitrile (PubChem CID 169355906) has the molecular formula C8H2Cl2N2O and a molecular weight of 213.02 g/mol. Its IUPAC name is 2,3-dichloro-6-isocyanatobenzonitrile.

Molecular Properties

Compound Name2,3-dichloro-6-isocyanatobenzonitrile
PubChem CID169355906
Molecular FormulaC8H2Cl2N2O
Molecular Weight213.02 g/mol
Exact Mass211.95
IUPAC Name2,3-dichloro-6-isocyanatobenzonitrile
SMILESN#Cc1c(N=C=O)ccc(Cl)c1Cl
InChIInChI=1S/C8H2Cl2N2O/c9-6-1-2-7(12-4-13)5(3-11)8(6)10/h1-2H
InChIKeyBSMOTOHEHSLVBH-UHFFFAOYSA-N
XLogP2.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.02
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-isocyanatobenzonitrile?
The IUPAC name of 2,3-dichloro-6-isocyanatobenzonitrile (CID 169355906) is 2,3-dichloro-6-isocyanatobenzonitrile.
What is the SMILES notation for 2,3-dichloro-6-isocyanatobenzonitrile?
The canonical SMILES for 2,3-dichloro-6-isocyanatobenzonitrile is N#Cc1c(N=C=O)ccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-6-isocyanatobenzonitrile?
The InChIKey is BSMOTOHEHSLVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2N2O/c9-6-1-2-7(12-4-13)5(3-11)8(6)10/h1-2H.
What are the key properties of 2,3-dichloro-6-isocyanatobenzonitrile?
2,3-dichloro-6-isocyanatobenzonitrile has a molecular weight of 213.02 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-isocyanatobenzonitrile is sourced from PubChem (CID 169355906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).