3-cyclopropylprop-2-ynyl carbonochloridate

C7H7ClO2 — CID 171541239

IUPAC3-cyclopropylprop-2-ynyl carbonochloridate
SMILESO=C(Cl)OCC#CC1CC1
InChIInChI=1S/C7H7ClO2/c8-7(9)10-5-1-2-6-3-4-6/h6H,3-5H2
InChIKeyGRJDPDQONIDDKL-UHFFFAOYSA-N
MW158.58 g/mol
LogP1.78
Rot. Bonds1

About 3-cyclopropylprop-2-ynyl carbonochloridate

3-cyclopropylprop-2-ynyl carbonochloridate (PubChem CID 171541239) has the molecular formula C7H7ClO2 and a molecular weight of 158.58 g/mol. Its IUPAC name is 3-cyclopropylprop-2-ynyl carbonochloridate.

Molecular Properties

Compound Name3-cyclopropylprop-2-ynyl carbonochloridate
PubChem CID171541239
Molecular FormulaC7H7ClO2
Molecular Weight158.58 g/mol
Exact Mass158.01
IUPAC Name3-cyclopropylprop-2-ynyl carbonochloridate
SMILESO=C(Cl)OCC#CC1CC1
InChIInChI=1S/C7H7ClO2/c8-7(9)10-5-1-2-6-3-4-6/h6H,3-5H2
InChIKeyGRJDPDQONIDDKL-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.58
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropylprop-2-ynyl ethyl carbonate
CID 164513829
cyclopropylmethyl carbonochloridate
CID 15917591
ethyl (2R)-5-cyclohexyl-2-hydroxypent-4-ynoate
CID 15506006
(2S)-5-cyclopropyl-2-methylpent-4-ynoic acid
CID 138469715
(3S)-6-cyclopropyl-3-methylhex-5-yn-2-one
CID 157052380
but-1-ynylcyclopropane
CID 20764655
2-cyclohexylethyl carbonochloridate
CID 19994353
3-(2-methylpropoxy)prop-1-ynylcyclohexane
CID 130395195
methoxymethyl carbonochloridate
CID 21418650
2-fluoroethyl carbonochloridate
CID 10017
[(E)-4-carbonochloridoyloxybut-2-enyl] carbonochloridate
CID 18913356
2-[4-(2-cyclodecylethynyl)cyclononyl]-N-methoxy-N-methylacetamide
CID 156516751

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylprop-2-ynyl carbonochloridate?
The IUPAC name of 3-cyclopropylprop-2-ynyl carbonochloridate (CID 171541239) is 3-cyclopropylprop-2-ynyl carbonochloridate.
What is the SMILES notation for 3-cyclopropylprop-2-ynyl carbonochloridate?
The canonical SMILES for 3-cyclopropylprop-2-ynyl carbonochloridate is O=C(Cl)OCC#CC1CC1.
What is the InChIKey of 3-cyclopropylprop-2-ynyl carbonochloridate?
The InChIKey is GRJDPDQONIDDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO2/c8-7(9)10-5-1-2-6-3-4-6/h6H,3-5H2.
What are the key properties of 3-cyclopropylprop-2-ynyl carbonochloridate?
3-cyclopropylprop-2-ynyl carbonochloridate has a molecular weight of 158.58 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylprop-2-ynyl carbonochloridate is sourced from PubChem (CID 171541239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).