1,1,1,2,2-pentachloro-2-isocyanatoethane

C3Cl5NO — CID 10922755

IUPAC1,1,1,2,2-pentachloro-2-isocyanatoethane
SMILESO=C=NC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C3Cl5NO/c4-2(5,6)3(7,8)9-1-10
InChIKeyNOCUWRRNSMGKCX-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.82
Rot. Bonds1

About 1,1,1,2,2-pentachloro-2-isocyanatoethane

1,1,1,2,2-pentachloro-2-isocyanatoethane (PubChem CID 10922755) has the molecular formula C3Cl5NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 1,1,1,2,2-pentachloro-2-isocyanatoethane.

Molecular Properties

Compound Name1,1,1,2,2-pentachloro-2-isocyanatoethane
PubChem CID10922755
Molecular FormulaC3Cl5NO
Molecular Weight243.30 g/mol
Exact Mass240.84
IUPAC Name1,1,1,2,2-pentachloro-2-isocyanatoethane
SMILESO=C=NC(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C3Cl5NO/c4-2(5,6)3(7,8)9-1-10
InChIKeyNOCUWRRNSMGKCX-UHFFFAOYSA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-isocyanato-3,3-dimethylbutane
CID 134871631
1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
CID 54050968
trichloro(isocyanatooxy)methane
CID 11116588
1,1,2-trifluoro-1-isocyanatoethane
CID 87096803
1,1-difluoro-2-isocyanato-2-methylpropane
CID 84762408
1-bromo-2-isocyanato-2-methylpropane
CID 14448838
3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
CID 20528071
1,1,5,5-tetrafluoro-1,5-diisocyanatopentane
CID 87981887
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
CID 87961065
[cyclohexyl(diisocyanato)methyl]cyclohexane;isocyanic acid
CID 175869478
2,3-diamino-2-isocyanatopropanoyl isocyanate
CID 90040919
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentachloro-2-isocyanatoethane?
The IUPAC name of 1,1,1,2,2-pentachloro-2-isocyanatoethane (CID 10922755) is 1,1,1,2,2-pentachloro-2-isocyanatoethane.
What is the SMILES notation for 1,1,1,2,2-pentachloro-2-isocyanatoethane?
The canonical SMILES for 1,1,1,2,2-pentachloro-2-isocyanatoethane is O=C=NC(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,2-pentachloro-2-isocyanatoethane?
The InChIKey is NOCUWRRNSMGKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Cl5NO/c4-2(5,6)3(7,8)9-1-10.
What are the key properties of 1,1,1,2,2-pentachloro-2-isocyanatoethane?
1,1,1,2,2-pentachloro-2-isocyanatoethane has a molecular weight of 243.30 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentachloro-2-isocyanatoethane is sourced from PubChem (CID 10922755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).