5-chloro-2-isocyanatobenzonitrile

C8H3ClN2O — CID 3850136

IUPAC5-chloro-2-isocyanatobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C8H3ClN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
InChIKeyHGZKGYSDLSMMKA-UHFFFAOYSA-N
MW178.58 g/mol
LogP2.18
Rot. Bonds1

About 5-chloro-2-isocyanatobenzonitrile

5-chloro-2-isocyanatobenzonitrile (PubChem CID 3850136) has the molecular formula C8H3ClN2O and a molecular weight of 178.58 g/mol. Its IUPAC name is 5-chloro-2-isocyanatobenzonitrile.

Molecular Properties

Compound Name5-chloro-2-isocyanatobenzonitrile
PubChem CID3850136
Molecular FormulaC8H3ClN2O
Molecular Weight178.58 g/mol
Exact Mass177.99
IUPAC Name5-chloro-2-isocyanatobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C8H3ClN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H
InChIKeyHGZKGYSDLSMMKA-UHFFFAOYSA-N
XLogP2.18
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.58
LogP ≤ 52.18
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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Related Compounds

2-Amino-5-chlorobenzonitrile
CID 80019
N-(4-chloro-2-cyanophenyl)imidodicarbonimidic diamide
CID 2730570
4-Chloro-2-methylphenyl isocyanate
CID 142157
2-Chloro-6-methylphenyl isocyanate
CID 268123
3-Chloro-6-isothiocyanatotoluene
CID 90021
4-Chloro-2-(trifluoromethyl)phenyl isocyanate
CID 2733264
2-Chloro-5-isocyanatobenzonitrile
CID 53420160
4-Chloro-1-isocyano-2-methylbenzene
CID 15445883
4-Chloro-2-isocyanatobenzonitrile
CID 129916679
2-Isocyanatobenzonitrile
CID 2735873
4-Chloro-2-cyanophenylisothiocyanate
CID 14086187
4-Chloro-1-isoselenocyanato-2-methylbenzene
CID 132582874

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-isocyanatobenzonitrile?
The IUPAC name of 5-chloro-2-isocyanatobenzonitrile (CID 3850136) is 5-chloro-2-isocyanatobenzonitrile.
What is the SMILES notation for 5-chloro-2-isocyanatobenzonitrile?
The canonical SMILES for 5-chloro-2-isocyanatobenzonitrile is N#Cc1cc(Cl)ccc1N=C=O.
What is the InChIKey of 5-chloro-2-isocyanatobenzonitrile?
The InChIKey is HGZKGYSDLSMMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O/c9-7-1-2-8(11-5-12)6(3-7)4-10/h1-3H.
What are the key properties of 5-chloro-2-isocyanatobenzonitrile?
5-chloro-2-isocyanatobenzonitrile has a molecular weight of 178.58 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-isocyanatobenzonitrile is sourced from PubChem (CID 3850136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).