1-chloro-2-methylbenzene isocyanate

C8H7ClNO- — CID 86757710

IUPAC1-chloro-2-methylbenzene isocyanate
SMILESCc1ccccc1Cl.[N-]=C=O
InChIInChI=1S/C7H7Cl.CNO/c1-6-4-2-3-5-7(6)8;2-1-3/h2-5H,1H3;/q;-1
InChIKeyFALIADOUJZDXEI-UHFFFAOYSA-N
MW168.60 g/mol
LogP2.54
Rot. Bonds

About 1-chloro-2-methylbenzene isocyanate

1-chloro-2-methylbenzene isocyanate (PubChem CID 86757710) has the molecular formula C8H7ClNO- and a molecular weight of 168.60 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene isocyanate.

Molecular Properties

Compound Name1-chloro-2-methylbenzene isocyanate
PubChem CID86757710
Molecular FormulaC8H7ClNO-
Molecular Weight168.60 g/mol
Exact Mass168.02
IUPAC Name1-chloro-2-methylbenzene isocyanate
SMILESCc1ccccc1Cl.[N-]=C=O
InChIInChI=1S/C7H7Cl.CNO/c1-6-4-2-3-5-7(6)8;2-1-3/h2-5H,1H3;/q;-1
InChIKeyFALIADOUJZDXEI-UHFFFAOYSA-N
XLogP2.54
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.60
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-chloro-2-methylbenzene isocyanate?
The IUPAC name of 1-chloro-2-methylbenzene isocyanate (CID 86757710) is 1-chloro-2-methylbenzene isocyanate.
What is the SMILES notation for 1-chloro-2-methylbenzene isocyanate?
The canonical SMILES for 1-chloro-2-methylbenzene isocyanate is Cc1ccccc1Cl.[N-]=C=O.
What is the InChIKey of 1-chloro-2-methylbenzene isocyanate?
The InChIKey is FALIADOUJZDXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl.CNO/c1-6-4-2-3-5-7(6)8;2-1-3/h2-5H,1H3;/q;-1.
What are the key properties of 1-chloro-2-methylbenzene isocyanate?
1-chloro-2-methylbenzene isocyanate has a molecular weight of 168.60 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene isocyanate is sourced from PubChem (CID 86757710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).