2-(chloro(113C)methyl)(2,3-13C2)oxirane

C3H5ClO — CID 76973011

IUPAC2-(chloro(113C)methyl)(2,3-13C2)oxirane
SMILESCl[13CH2][13CH]1[13CH2]O1
InChIInChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i1+1,2+1,3+1
InChIKeyBRLQWZUYTZBJKN-VMIGTVKRSA-N
MW95.50 g/mol
LogP0.62
Rot. Bonds1

About 2-(chloro(113C)methyl)(2,3-13C2)oxirane

2-(chloro(113C)methyl)(2,3-13C2)oxirane (PubChem CID 76973011) has the molecular formula C3H5ClO and a molecular weight of 95.50 g/mol. Its IUPAC name is 2-(chloro(113C)methyl)(2,3-13C2)oxirane.

Molecular Properties

Compound Name2-(chloro(113C)methyl)(2,3-13C2)oxirane
PubChem CID76973011
Molecular FormulaC3H5ClO
Molecular Weight95.50 g/mol
Exact Mass95.01
IUPAC Name2-(chloro(113C)methyl)(2,3-13C2)oxirane
SMILESCl[13CH2][13CH]1[13CH2]O1
InChIInChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i1+1,2+1,3+1
InChIKeyBRLQWZUYTZBJKN-VMIGTVKRSA-N
XLogP0.62
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.50
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(chloro(113C)methyl)(2,3-13C2)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethyl)oxirane;pentachloro-λ5-stibane
CID 91666506
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;isocyanic acid
CID 174878236
2-(chloromethyl)oxirane;dihydroxy(oxo)silane
CID 88521113
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
(2S,4S)-4-(chloromethyl)-2-ethyl-1,3-dioxolane
CID 55301636
(2S,4R)-4-(chloromethyl)-2-(trifluoromethyl)-1,3-dioxolane
CID 23262096

Frequently Asked Questions

What is the IUPAC name of 2-(chloro(113C)methyl)(2,3-13C2)oxirane?
The IUPAC name of 2-(chloro(113C)methyl)(2,3-13C2)oxirane (CID 76973011) is 2-(chloro(113C)methyl)(2,3-13C2)oxirane.
What is the SMILES notation for 2-(chloro(113C)methyl)(2,3-13C2)oxirane?
The canonical SMILES for 2-(chloro(113C)methyl)(2,3-13C2)oxirane is Cl[13CH2][13CH]1[13CH2]O1.
What is the InChIKey of 2-(chloro(113C)methyl)(2,3-13C2)oxirane?
The InChIKey is BRLQWZUYTZBJKN-VMIGTVKRSA-N. The full InChI is InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i1+1,2+1,3+1.
What are the key properties of 2-(chloro(113C)methyl)(2,3-13C2)oxirane?
2-(chloro(113C)methyl)(2,3-13C2)oxirane has a molecular weight of 95.50 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloro(113C)methyl)(2,3-13C2)oxirane is sourced from PubChem (CID 76973011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).