2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene

C11H11Cl2NO — CID 82085336

IUPAC2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene
SMILESCC(C)(CN=C=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO/c1-11(2,6-14-7-15)9-4-3-8(12)5-10(9)13/h3-5H,6H2,1-2H3
InChIKeyPOJSTZIMWHLQFR-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.61
Rot. Bonds3

About 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene

2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene (PubChem CID 82085336) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene.

Molecular Properties

Compound Name2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene
PubChem CID82085336
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene
SMILESCC(C)(CN=C=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO/c1-11(2,6-14-7-15)9-4-3-8(12)5-10(9)13/h3-5H,6H2,1-2H3
InChIKeyPOJSTZIMWHLQFR-UHFFFAOYSA-N
XLogP3.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 53.61
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 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene?
The IUPAC name of 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene (CID 82085336) is 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene.
What is the SMILES notation for 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene?
The canonical SMILES for 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene is CC(C)(CN=C=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene?
The InChIKey is POJSTZIMWHLQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-11(2,6-14-7-15)9-4-3-8(12)5-10(9)13/h3-5H,6H2,1-2H3.
What are the key properties of 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene?
2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene has a molecular weight of 244.12 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-(1-isocyanato-2-methylpropan-2-yl)benzene is sourced from PubChem (CID 82085336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).