(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride

C8H11ClO — CID 98072133

IUPAC(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride
SMILESO=C(Cl)[C@@]12CCCC[C@H]1C2
InChIInChI=1S/C8H11ClO/c9-7(10)8-4-2-1-3-6(8)5-8/h6H,1-5H2/t6-,8+/m0/s1
InChIKeyYYIPVODXFTUUFK-POYBYMJQSA-N
MW158.63 g/mol
LogP2.33
Rot. Bonds1

About (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride

(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride (PubChem CID 98072133) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride.

Molecular Properties

Compound Name(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride
PubChem CID98072133
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride
SMILESO=C(Cl)[C@@]12CCCC[C@H]1C2
InChIInChI=1S/C8H11ClO/c9-7(10)8-4-2-1-3-6(8)5-8/h6H,1-5H2/t6-,8+/m0/s1
InChIKeyYYIPVODXFTUUFK-POYBYMJQSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl)ethanone
CID 15210262
bicyclo[3.1.0]hexane-1-carboxamide
CID 55288730
1-[(2R,3aS,7aS)-2-[difluoro(methyl)silyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]ethanone
CID 15419453
spiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,4'-piperidine]-3a-carboxylic acid
CID 141032802
1-cyclohexylcyclohexane-1,2-dicarbonyl chloride
CID 87344968
1-(10a-acetyl-1,2,3,4,4a,4b,5,6,7,8,9,10-dodecahydrophenanthren-8a-yl)ethanone
CID 18519297
2-methylcyclohexane-1,1-dicarbonyl chloride
CID 87557674
1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
CID 70256977
N-[3-(bromomethyl)cyclobutyl]bicyclo[3.1.0]hexane-1-carboxamide
CID 164654286
2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxamide
CID 12962923
1-cyclopropylcyclohexane-1-carboxamide
CID 57435201
(3aS,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-2-carboxylic acid
CID 130764332

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride?
The IUPAC name of (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride (CID 98072133) is (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride.
What is the SMILES notation for (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride?
The canonical SMILES for (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride is O=C(Cl)[C@@]12CCCC[C@H]1C2.
What is the InChIKey of (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride?
The InChIKey is YYIPVODXFTUUFK-POYBYMJQSA-N. The full InChI is InChI=1S/C8H11ClO/c9-7(10)8-4-2-1-3-6(8)5-8/h6H,1-5H2/t6-,8+/m0/s1.
What are the key properties of (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride?
(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride has a molecular weight of 158.63 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride is sourced from PubChem (CID 98072133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).