7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid

C11H18ClNO2 — CID 91609555

IUPAC7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid
SMILESCN1CCC2CCC(Cl)CC2C1C(=O)O
InChIInChI=1S/C11H18ClNO2/c1-13-5-4-7-2-3-8(12)6-9(7)10(13)11(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKeyNDBKEICPBYIFNC-UHFFFAOYSA-N
MW231.72 g/mol
LogP1.80
Rot. Bonds1

About 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid

7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 91609555) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid
PubChem CID91609555
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid
SMILESCN1CCC2CCC(Cl)CC2C1C(=O)O
InChIInChI=1S/C11H18ClNO2/c1-13-5-4-7-2-3-8(12)6-9(7)10(13)11(14)15/h7-10H,2-6H2,1H3,(H,14,15)
InChIKeyNDBKEICPBYIFNC-UHFFFAOYSA-N
XLogP1.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5R)-3-methyl-3-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163490746
1-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 15946564
(1S,4aS)-1-acetyl-2-methyl-7-phenyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
CID 70364751
1-methyl-4-phenylpiperidine-2,3-dicarboxylic acid
CID 71398204
2-(4-propan-2-ylcyclohexyl)cyclopropane-1-carboxylic acid
CID 130542777
trans-(1R,2R)-2-(4-methylcyclohexyl)cyclopropane-1-carboxylic acid
CID 124510186
3-cyclopropyl-1,2-dimethylpyrrolidine
CID 178104321
ethane;1-(3-hydroxy-1-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 178176743
2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid
CID 84653507
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 5288070
2-chloro-1-methylazetidine
CID 12873336
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
CID 146225287

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid (CID 91609555) is 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid is CN1CCC2CCC(Cl)CC2C1C(=O)O.
What is the InChIKey of 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is NDBKEICPBYIFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-13-5-4-7-2-3-8(12)6-9(7)10(13)11(14)15/h7-10H,2-6H2,1H3,(H,14,15).
What are the key properties of 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid?
7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 231.72 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 91609555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).