dichloromethylbenzene;isocyanic acid

C8H7Cl2NO — CID 88815786

IUPACdichloromethylbenzene;isocyanic acid
SMILESClC(Cl)c1ccccc1.N=C=O
InChIInChI=1S/C7H6Cl2.CHNO/c8-7(9)6-4-2-1-3-5-6;2-1-3/h1-5,7H;2H
InChIKeyRXADTDAOIXVOGE-UHFFFAOYSA-N
MW204.06 g/mol
LogP3.06
Rot. Bonds1

About dichloromethylbenzene;isocyanic acid

dichloromethylbenzene;isocyanic acid (PubChem CID 88815786) has the molecular formula C8H7Cl2NO and a molecular weight of 204.06 g/mol. Its IUPAC name is dichloromethylbenzene;isocyanic acid.

Molecular Properties

Compound Namedichloromethylbenzene;isocyanic acid
PubChem CID88815786
Molecular FormulaC8H7Cl2NO
Molecular Weight204.06 g/mol
Exact Mass202.99
IUPAC Namedichloromethylbenzene;isocyanic acid
SMILESClC(Cl)c1ccccc1.N=C=O
InChIInChI=1S/C7H6Cl2.CHNO/c8-7(9)6-4-2-1-3-5-6;2-1-3/h1-5,7H;2H
InChIKeyRXADTDAOIXVOGE-UHFFFAOYSA-N
XLogP3.06
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.06
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

dichloromethylbenzene;isocyanic acid
CID 88845451
dichloromethylbenzene
CID 7411
benzhydrylbenzene;isocyanic acid
CID 172798878
dichloromethylbenzene;ethene
CID 157063786
dichloromethylbenzene;nitrous acid
CID 175092421
isocyanic acid;1-phenylethylbenzene
CID 172750897
[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene
CID 173413700
1-bromoethylbenzene;isocyanic acid
CID 154983763
benzene;isocyanic acid
CID 173039584
isocyanic acid;triphenylene
CID 172722620
isocyanic acid;triphenylene
CID 172793040
isocyanic acid;phenylphosphane
CID 172816012

Frequently Asked Questions

What is the IUPAC name of dichloromethylbenzene;isocyanic acid?
The IUPAC name of dichloromethylbenzene;isocyanic acid (CID 88815786) is dichloromethylbenzene;isocyanic acid.
What is the SMILES notation for dichloromethylbenzene;isocyanic acid?
The canonical SMILES for dichloromethylbenzene;isocyanic acid is ClC(Cl)c1ccccc1.N=C=O.
What is the InChIKey of dichloromethylbenzene;isocyanic acid?
The InChIKey is RXADTDAOIXVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2.CHNO/c8-7(9)6-4-2-1-3-5-6;2-1-3/h1-5,7H;2H.
What are the key properties of dichloromethylbenzene;isocyanic acid?
dichloromethylbenzene;isocyanic acid has a molecular weight of 204.06 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethylbenzene;isocyanic acid is sourced from PubChem (CID 88815786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).