(2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H14ClNO — CID 587557

IUPAC(2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C16H14ClNO/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2
InChIKeyKOMIWKBMNBXJQN-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.54
Rot. Bonds1

About (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 587557) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID587557
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name(2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C16H14ClNO/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2
InChIKeyKOMIWKBMNBXJQN-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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N-Benzyl-2-chloro-benzamide
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2-(2-Methylbenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 576973
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
7-Chloro-1,2,3,4-tetrahydroisoquinolin-1-one
CID 18672397
N-Benzyl-4-chloro-N-methylbenzamide
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CID 53324516

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 587557) is (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is KOMIWKBMNBXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h1-8H,9-11H2.
What are the key properties of (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 271.75 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 587557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).