2-(chloromethyl)oxirane;isocyanic acid

C4H6ClNO2 — CID 174878236

IUPAC2-(chloromethyl)oxirane;isocyanic acid
SMILESClCC1CO1.N=C=O
InChIInChI=1S/C3H5ClO.CHNO/c4-1-3-2-5-3;2-1-3/h3H,1-2H2;2H
InChIKeyKDOSGTPBUFGMJF-UHFFFAOYSA-N
MW135.55 g/mol
LogP0.52
Rot. Bonds1

About 2-(chloromethyl)oxirane;isocyanic acid

2-(chloromethyl)oxirane;isocyanic acid (PubChem CID 174878236) has the molecular formula C4H6ClNO2 and a molecular weight of 135.55 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;isocyanic acid.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;isocyanic acid
PubChem CID174878236
Molecular FormulaC4H6ClNO2
Molecular Weight135.55 g/mol
Exact Mass135.01
IUPAC Name2-(chloromethyl)oxirane;isocyanic acid
SMILESClCC1CO1.N=C=O
InChIInChI=1S/C3H5ClO.CHNO/c4-1-3-2-5-3;2-1-3/h3H,1-2H2;2H
InChIKeyKDOSGTPBUFGMJF-UHFFFAOYSA-N
XLogP0.52
TPSA53.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.55
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
isocyanic acid;oxiran-2-ylmethanamine
CID 172827719
2-(chloromethyl)oxirane;pentachloro-λ5-stibane
CID 91666506
2-(chloromethyl)oxirane;dihydroxy(oxo)silane
CID 88521113
butane;2-(chloromethyl)oxirane
CID 174952392
2-(chloromethyl)oxirane;oxiran-2-ylmethanamine
CID 166746758
2-(chloromethyl)oxirane;N-methylmethanamine;hydrochloride
CID 173012465
2-(chloromethyl)oxirane;prop-2-enamide
CID 161187298
5-(chloromethyl)-1,4-dioxane-2,3-diol
CID 15606719
2-(chloromethyl)oxirane;2-(2-hydroxyethylamino)ethanol
CID 6454463
4-(chloromethyl)-2-[3-[4-(chloromethyl)-1,3-dioxolan-2-yl]propyl]-1,3-dioxolane
CID 22596460
(3S)-3-(chloromethyl)-2,2-dideuteriooxirane
CID 58532648

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;isocyanic acid?
The IUPAC name of 2-(chloromethyl)oxirane;isocyanic acid (CID 174878236) is 2-(chloromethyl)oxirane;isocyanic acid.
What is the SMILES notation for 2-(chloromethyl)oxirane;isocyanic acid?
The canonical SMILES for 2-(chloromethyl)oxirane;isocyanic acid is ClCC1CO1.N=C=O.
What is the InChIKey of 2-(chloromethyl)oxirane;isocyanic acid?
The InChIKey is KDOSGTPBUFGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClO.CHNO/c4-1-3-2-5-3;2-1-3/h3H,1-2H2;2H.
What are the key properties of 2-(chloromethyl)oxirane;isocyanic acid?
2-(chloromethyl)oxirane;isocyanic acid has a molecular weight of 135.55 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;isocyanic acid is sourced from PubChem (CID 174878236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).