methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate

C9H11ClO3 — CID 45081835

IUPACmethyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Cl
InChIInChI=1S/C9H11ClO3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyMWOSGKUVHHKVER-RNFRBKRXSA-N
MW202.64 g/mol
LogP1.51
Rot. Bonds2

About methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate

methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate (PubChem CID 45081835) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
PubChem CID45081835
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Namemethyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Cl
InChIInChI=1S/C9H11ClO3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyMWOSGKUVHHKVER-RNFRBKRXSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237
methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
CID 10889806
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 170788080
6-(trideuteriomethoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 132518437

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate (CID 45081835) is methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=CC[C@H]1C(=O)Cl.
What is the InChIKey of methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate?
The InChIKey is MWOSGKUVHHKVER-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate?
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 45081835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).