2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid

C12H14ClNO2 — CID 171396988

IUPAC2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid
SMILESCC1(C)CCc2nc(Cl)c(C(=O)O)cc2C1
InChIInChI=1S/C12H14ClNO2/c1-12(2)4-3-9-7(6-12)5-8(11(15)16)10(13)14-9/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWWYLYVCLFQOALV-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.95
Rot. Bonds1

About 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid

2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid (PubChem CID 171396988) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid
PubChem CID171396988
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid
SMILESCC1(C)CCc2nc(Cl)c(C(=O)O)cc2C1
InChIInChI=1S/C12H14ClNO2/c1-12(2)4-3-9-7(6-12)5-8(11(15)16)10(13)14-9/h5H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyWWYLYVCLFQOALV-UHFFFAOYSA-N
XLogP2.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6,6-dimethyl-2-propan-2-yl-7,8-dihydro-5H-quinoline-3-carboxylic acid
CID 116533530
2-chloro-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxylic acid
CID 82618974
2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid
CID 167670982
5-chloro-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid
CID 76847428
1-(2-chloro-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)ethanone
CID 105464586
1-(2-chloro-7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)ethanone
CID 105465547
7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylic acid
CID 116533513
2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 116533417
2-propan-2-yl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 84684770
2-cyclopropyl-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylic acid
CID 116533735
7,7-dimethyl-2-propyl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylic acid
CID 116533293
2-(4-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 63514376

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid?
The IUPAC name of 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid (CID 171396988) is 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid?
The canonical SMILES for 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid is CC1(C)CCc2nc(Cl)c(C(=O)O)cc2C1.
What is the InChIKey of 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid?
The InChIKey is WWYLYVCLFQOALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2)4-3-9-7(6-12)5-8(11(15)16)10(13)14-9/h5H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid?
2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid is sourced from PubChem (CID 171396988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).