2-chloro-5-isocyanatobenzonitrile

C8H3ClN2O — CID 53420160

IUPAC2-chloro-5-isocyanatobenzonitrile
SMILESN#Cc1cc(N=C=O)ccc1Cl
InChIInChI=1S/C8H3ClN2O/c9-8-2-1-7(11-5-12)3-6(8)4-10/h1-3H
InChIKeyCRFHRZUTHFEELM-UHFFFAOYSA-N
MW178.58 g/mol
LogP2.18
Rot. Bonds1

About 2-chloro-5-isocyanatobenzonitrile

2-chloro-5-isocyanatobenzonitrile (PubChem CID 53420160) has the molecular formula C8H3ClN2O and a molecular weight of 178.58 g/mol. Its IUPAC name is 2-chloro-5-isocyanatobenzonitrile.

Molecular Properties

Compound Name2-chloro-5-isocyanatobenzonitrile
PubChem CID53420160
Molecular FormulaC8H3ClN2O
Molecular Weight178.58 g/mol
Exact Mass177.99
IUPAC Name2-chloro-5-isocyanatobenzonitrile
SMILESN#Cc1cc(N=C=O)ccc1Cl
InChIInChI=1S/C8H3ClN2O/c9-8-2-1-7(11-5-12)3-6(8)4-10/h1-3H
InChIKeyCRFHRZUTHFEELM-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-isocyanatobenzonitrile?
The IUPAC name of 2-chloro-5-isocyanatobenzonitrile (CID 53420160) is 2-chloro-5-isocyanatobenzonitrile.
What is the SMILES notation for 2-chloro-5-isocyanatobenzonitrile?
The canonical SMILES for 2-chloro-5-isocyanatobenzonitrile is N#Cc1cc(N=C=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-isocyanatobenzonitrile?
The InChIKey is CRFHRZUTHFEELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O/c9-8-2-1-7(11-5-12)3-6(8)4-10/h1-3H.
What are the key properties of 2-chloro-5-isocyanatobenzonitrile?
2-chloro-5-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 2-chloro-5-isocyanatobenzonitrile is sourced from PubChem (CID 53420160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).