2,3,3-trichloropropanoyl isocyanate

C4H2Cl3NO2 — CID 175594995

IUPAC2,3,3-trichloropropanoyl isocyanate
SMILESO=C=NC(=O)C(Cl)C(Cl)Cl
InChIInChI=1S/C4H2Cl3NO2/c5-2(3(6)7)4(10)8-1-9/h2-3H
InChIKeyRLKSCYYPKGOGMQ-UHFFFAOYSA-N
MW202.42 g/mol
LogP1.26
Rot. Bonds2

About 2,3,3-trichloropropanoyl isocyanate

2,3,3-trichloropropanoyl isocyanate (PubChem CID 175594995) has the molecular formula C4H2Cl3NO2 and a molecular weight of 202.42 g/mol. Its IUPAC name is 2,3,3-trichloropropanoyl isocyanate.

Molecular Properties

Compound Name2,3,3-trichloropropanoyl isocyanate
PubChem CID175594995
Molecular FormulaC4H2Cl3NO2
Molecular Weight202.42 g/mol
Exact Mass200.92
IUPAC Name2,3,3-trichloropropanoyl isocyanate
SMILESO=C=NC(=O)C(Cl)C(Cl)Cl
InChIInChI=1S/C4H2Cl3NO2/c5-2(3(6)7)4(10)8-1-9/h2-3H
InChIKeyRLKSCYYPKGOGMQ-UHFFFAOYSA-N
XLogP1.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.42
LogP ≤ 51.26
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'}

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Related Compounds

1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
CID 57189263
2,2-dichloroacetyl isothiocyanate
CID 21442091
(2S,3S)-2-amino-3-methylpentanoyl isocyanate
CID 141356203
1,1-diisocyanatoethene;1,2,3,4,5,6-hexachlorocyclohexane
CID 87877113
dichloromethane;2,3,3-trichloropropanoic acid
CID 88783389
oxalyl diisocyanate tetrafluoroborate
CID 175694449
(2S)-2-(ditert-butylamino)pentanedioyl diisocyanate
CID 87856942
2-sulfanylprop-2-enoyl isocyanate
CID 150440849
propan-2-yl 2-isocyanatopent-2-enoate
CID 54127888
2,3,4,4-tetrachlorobutanoyl chloride
CID 22644557
2-oxobut-3-enoyl isocyanate
CID 54312002
N-methylethanimidoyl isocyanate
CID 173494275

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trichloropropanoyl isocyanate?
The IUPAC name of 2,3,3-trichloropropanoyl isocyanate (CID 175594995) is 2,3,3-trichloropropanoyl isocyanate.
What is the SMILES notation for 2,3,3-trichloropropanoyl isocyanate?
The canonical SMILES for 2,3,3-trichloropropanoyl isocyanate is O=C=NC(=O)C(Cl)C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloropropanoyl isocyanate?
The InChIKey is RLKSCYYPKGOGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl3NO2/c5-2(3(6)7)4(10)8-1-9/h2-3H.
What are the key properties of 2,3,3-trichloropropanoyl isocyanate?
2,3,3-trichloropropanoyl isocyanate has a molecular weight of 202.42 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloropropanoyl isocyanate is sourced from PubChem (CID 175594995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).