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

C11H11Cl2NO — CID 82085338

IUPAC1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene
SMILESCC(C)(CN=C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO/c1-11(2,6-14-7-15)8-3-4-9(12)10(13)5-8/h3-5H,6H2,1-2H3
InChIKeyRWLYPMSBIJHZKZ-UHFFFAOYSA-N
MW244.12 g/mol
LogP3.61
Rot. Bonds3

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

1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene (PubChem CID 82085338) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene
PubChem CID82085338
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene
SMILESCC(C)(CN=C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO/c1-11(2,6-14-7-15)8-3-4-9(12)10(13)5-8/h3-5H,6H2,1-2H3
InChIKeyRWLYPMSBIJHZKZ-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 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene?
The IUPAC name of 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene (CID 82085338) is 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene?
The canonical SMILES for 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene is CC(C)(CN=C=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene?
The InChIKey is RWLYPMSBIJHZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-11(2,6-14-7-15)8-3-4-9(12)10(13)5-8/h3-5H,6H2,1-2H3.
What are the key properties of 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene?
1,2-dichloro-4-(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 1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene is sourced from PubChem (CID 82085338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).