dichloromethylbenzene;isocyanic acid

C9H8Cl2N2O2 — CID 88845451

IUPACdichloromethylbenzene;isocyanic acid
SMILESClC(Cl)c1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H6Cl2.2CHNO/c8-7(9)6-4-2-1-3-5-6;2*2-1-3/h1-5,7H;2*2H
InChIKeyLPMIHIVIVOVMNG-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.96
Rot. Bonds1

About dichloromethylbenzene;isocyanic acid

dichloromethylbenzene;isocyanic acid (PubChem CID 88845451) has the molecular formula C9H8Cl2N2O2 and a molecular weight of 247.08 g/mol. Its IUPAC name is dichloromethylbenzene;isocyanic acid.

Molecular Properties

Compound Namedichloromethylbenzene;isocyanic acid
PubChem CID88845451
Molecular FormulaC9H8Cl2N2O2
Molecular Weight247.08 g/mol
Exact Mass246.00
IUPAC Namedichloromethylbenzene;isocyanic acid
SMILESClC(Cl)c1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H6Cl2.2CHNO/c8-7(9)6-4-2-1-3-5-6;2*2-1-3/h1-5,7H;2*2H
InChIKeyLPMIHIVIVOVMNG-UHFFFAOYSA-N
XLogP2.96
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 88815786
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 88845451) 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.N=C=O.
What is the InChIKey of dichloromethylbenzene;isocyanic acid?
The InChIKey is LPMIHIVIVOVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2.2CHNO/c8-7(9)6-4-2-1-3-5-6;2*2-1-3/h1-5,7H;2*2H.
What are the key properties of dichloromethylbenzene;isocyanic acid?
dichloromethylbenzene;isocyanic acid has a molecular weight of 247.08 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethylbenzene;isocyanic acid is sourced from PubChem (CID 88845451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).