prop-1-en-2-yl carbonochloridate

C4H4ClO2+ — CID 123801859

IUPACprop-1-en-2-yl carbonochloridate
SMILES[H]/[C+]=C(\C)OC(=O)Cl
InChIInChI=1S/C4H4ClO2/c1-3(2)7-4(5)6/h1H,2H3/q+1
InChIKeyPZOMXJPGNUNRHF-UHFFFAOYSA-N
MW119.53 g/mol
LogP1.70
Rot. Bonds1

About prop-1-en-2-yl carbonochloridate

prop-1-en-2-yl carbonochloridate (PubChem CID 123801859) has the molecular formula C4H4ClO2+ and a molecular weight of 119.53 g/mol. Its IUPAC name is prop-1-en-2-yl carbonochloridate.

Molecular Properties

Compound Nameprop-1-en-2-yl carbonochloridate
PubChem CID123801859
Molecular FormulaC4H4ClO2+
Molecular Weight119.53 g/mol
Exact Mass118.99
IUPAC Nameprop-1-en-2-yl carbonochloridate
SMILES[H]/[C+]=C(\C)OC(=O)Cl
InChIInChI=1S/C4H4ClO2/c1-3(2)7-4(5)6/h1H,2H3/q+1
InChIKeyPZOMXJPGNUNRHF-UHFFFAOYSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.53
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

carbonochloridoyl carbonochloridate
CID 15856549
acetyl chloride;methane
CID 161264261
carbonyl dichloride;propan-2-one
CID 161102507
dicarbonochloridoyl propanedioate
CID 175494623
azane;methyl carbonochloridate
CID 126567257
chloro acetate;yttrium
CID 174640124
aluminum;acetyl acetate;trichloride
CID 86584360
carbonochloridoyloxymethanedithioic acid
CID 88731419
barium(2+);hypochlorous acid;dichloride
CID 174834846
3,3-dichloro-2-methylprop-2-enoyl chloride
CID 174907265
[(E)-butan-2-ylideneamino] carbonochloridate
CID 11051834
2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
CID 174918348

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl carbonochloridate?
The IUPAC name of prop-1-en-2-yl carbonochloridate (CID 123801859) is prop-1-en-2-yl carbonochloridate.
What is the SMILES notation for prop-1-en-2-yl carbonochloridate?
The canonical SMILES for prop-1-en-2-yl carbonochloridate is [H]/[C+]=C(\C)OC(=O)Cl.
What is the InChIKey of prop-1-en-2-yl carbonochloridate?
The InChIKey is PZOMXJPGNUNRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClO2/c1-3(2)7-4(5)6/h1H,2H3/q+1.
What are the key properties of prop-1-en-2-yl carbonochloridate?
prop-1-en-2-yl carbonochloridate has a molecular weight of 119.53 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl carbonochloridate is sourced from PubChem (CID 123801859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).