3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride

C12H11ClO — CID 134895483

IUPAC3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride
SMILESO=C(Cl)C12CC(c3ccccc3)(C1)C2
InChIInChI=1S/C12H11ClO/c13-10(14)12-6-11(7-12,8-12)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyLSEVOWVBXIXQEL-UHFFFAOYSA-N
MW206.67 g/mol
LogP2.87
Rot. Bonds2

About 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride

3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride (PubChem CID 134895483) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride.

Molecular Properties

Compound Name3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride
PubChem CID134895483
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride
SMILESO=C(Cl)C12CC(c3ccccc3)(C1)C2
InChIInChI=1S/C12H11ClO/c13-10(14)12-6-11(7-12,8-12)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyLSEVOWVBXIXQEL-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.87
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

(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(2R)-3-methyl-N-[1-(3-phenyl-1-bicyclo[1.1.1]pentanyl)ethenyl]butan-2-amine
CID 164977836
1-methyl-3,5,7-triphenyladamantane
CID 20728636
2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)propan-2-ol
CID 15579859
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
(5R,7R)-3-phenyl-N-prop-2-enyladamantane-1-carboxamide
CID 98185678
(1S)-2,2-difluoro-1-phenylcyclopropane-1-carboxamide
CID 134595983
methyl 6-methylidene-3-phenyladamantane-1-carboxylate
CID 162754718
2,2-diphenylcyclopropane-1,1-dicarboxylic acid
CID 18401961

Frequently Asked Questions

What is the IUPAC name of 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride?
The IUPAC name of 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride (CID 134895483) is 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride.
What is the SMILES notation for 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride?
The canonical SMILES for 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride is O=C(Cl)C12CC(c3ccccc3)(C1)C2.
What is the InChIKey of 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride?
The InChIKey is LSEVOWVBXIXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO/c13-10(14)12-6-11(7-12,8-12)9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride?
3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride has a molecular weight of 206.67 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbicyclo[1.1.1]pentane-1-carbonyl chloride is sourced from PubChem (CID 134895483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).