2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone

C13H14ClNO — CID 166408836

IUPAC2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
SMILESO=C(CCl)N1Cc2ccccc2C2(CC2)C1
InChIInChI=1S/C13H14ClNO/c14-7-12(16)15-8-10-3-1-2-4-11(10)13(9-15)5-6-13/h1-4H,5-9H2
InChIKeyHNFHNCKWCVYSNR-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.30
Rot. Bonds1

About 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone

2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone (PubChem CID 166408836) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone.

Molecular Properties

Compound Name2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
PubChem CID166408836
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone
SMILESO=C(CCl)N1Cc2ccccc2C2(CC2)C1
InChIInChI=1S/C13H14ClNO/c14-7-12(16)15-8-10-3-1-2-4-11(10)13(9-15)5-6-13/h1-4H,5-9H2
InChIKeyHNFHNCKWCVYSNR-UHFFFAOYSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonylamino)butanoic acid
CID 122022780
N-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)prop-2-enamide
CID 154871064
2-chloro-1-(5,5-dimethyl-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 166408913
2-chloro-1-spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylethanone
CID 166407522
2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl)pyridine-4-carboxylic acid
CID 122056342
(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 166248882
1-(4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-3-hydroxypropan-1-one
CID 142480222
3-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopentane]-2-carbonyl)piperidine-1-carboxamide
CID 167959767
ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089527
1-[1'-[(2-methoxyphenyl)methyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089626
(3-chlorophenyl)-(1'-prop-2-enylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl)methanone
CID 59003922
(4S)-4-(1'-methylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carbonyl)azetidin-2-one
CID 166417503

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone?
The IUPAC name of 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone (CID 166408836) is 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone.
What is the SMILES notation for 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone?
The canonical SMILES for 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone is O=C(CCl)N1Cc2ccccc2C2(CC2)C1.
What is the InChIKey of 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone?
The InChIKey is HNFHNCKWCVYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-7-12(16)15-8-10-3-1-2-4-11(10)13(9-15)5-6-13/h1-4H,5-9H2.
What are the key properties of 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone?
2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone has a molecular weight of 235.71 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylethanone is sourced from PubChem (CID 166408836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).