1-chloro-4-isocyanato-2-methylbenzene

C8H6ClNO — CID 11400996

IUPAC1-chloro-4-isocyanato-2-methylbenzene
SMILESCc1cc(N=C=O)ccc1Cl
InChIInChI=1S/C8H6ClNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
InChIKeyCXYBLHZWJJNVQE-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.62
Rot. Bonds1

About 1-chloro-4-isocyanato-2-methylbenzene

1-chloro-4-isocyanato-2-methylbenzene (PubChem CID 11400996) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 1-chloro-4-isocyanato-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-isocyanato-2-methylbenzene
PubChem CID11400996
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name1-chloro-4-isocyanato-2-methylbenzene
SMILESCc1cc(N=C=O)ccc1Cl
InChIInChI=1S/C8H6ClNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
InChIKeyCXYBLHZWJJNVQE-UHFFFAOYSA-N
XLogP2.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-isocyanato-2-methylbenzene?
The IUPAC name of 1-chloro-4-isocyanato-2-methylbenzene (CID 11400996) is 1-chloro-4-isocyanato-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-isocyanato-2-methylbenzene?
The canonical SMILES for 1-chloro-4-isocyanato-2-methylbenzene is Cc1cc(N=C=O)ccc1Cl.
What is the InChIKey of 1-chloro-4-isocyanato-2-methylbenzene?
The InChIKey is CXYBLHZWJJNVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3.
What are the key properties of 1-chloro-4-isocyanato-2-methylbenzene?
1-chloro-4-isocyanato-2-methylbenzene has a molecular weight of 167.59 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanato-2-methylbenzene is sourced from PubChem (CID 11400996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).