(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride

C8H11ClO — CID 98072137

IUPAC(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride
SMILESO=C(Cl)C1[C@@H]2CCC[C@@H]1C2
InChIInChI=1S/C8H11ClO/c9-8(10)7-5-2-1-3-6(7)4-5/h5-7H,1-4H2/t5-,6-/m1/s1
InChIKeyMGZUGSZEBRVAPC-PHDIDXHHSA-N
MW158.63 g/mol
LogP2.19
Rot. Bonds1

About (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride

(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride (PubChem CID 98072137) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride.

Molecular Properties

Compound Name(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride
PubChem CID98072137
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride
SMILESO=C(Cl)C1[C@@H]2CCC[C@@H]1C2
InChIInChI=1S/C8H11ClO/c9-8(10)7-5-2-1-3-6(7)4-5/h5-7H,1-4H2/t5-,6-/m1/s1
InChIKeyMGZUGSZEBRVAPC-PHDIDXHHSA-N
XLogP2.19
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 ≤ 52.19
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

bicyclo[3.1.0]hexane;2-oxopropanoic acid
CID 174962132
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
bis(bicyclo[3.1.0]hexane);trihydrochloride
CID 69185190
bicyclo[3.1.0]hexane;dihydrochloride
CID 141306080
tricyclo[4.3.1.12,5]undecane
CID 13070377
3-methylcyclohexane-1,2-dicarbonyl chloride
CID 142725908
bicyclo[3.2.1]octane-8-carboxylic acid
CID 69144548
(1S,2S,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98112397
4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 22445971
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
trans-(1R,2R)-cyclohexane-1,2-dicarbonyl chloride
CID 12501622

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride?
The IUPAC name of (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride (CID 98072137) is (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride.
What is the SMILES notation for (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride?
The canonical SMILES for (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride is O=C(Cl)C1[C@@H]2CCC[C@@H]1C2.
What is the InChIKey of (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride?
The InChIKey is MGZUGSZEBRVAPC-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H11ClO/c9-8(10)7-5-2-1-3-6(7)4-5/h5-7H,1-4H2/t5-,6-/m1/s1.
What are the key properties of (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride?
(1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride has a molecular weight of 158.63 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-bicyclo[3.1.1]heptane-6-carbonyl chloride is sourced from PubChem (CID 98072137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).