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

C24H27Cl2N3O2 — CID 167670982

IUPAC2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid
SMILESCC1(C)CCCc2cc(C#N)c(Cl)nc21.CC1(C)CCCc2cc(C(=O)O)c(Cl)nc21
InChIInChI=1S/C12H13ClN2.C12H14ClNO2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12;1-12(2)5-3-4-7-6-8(11(15)16)10(13)14-9(7)12/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,15,16)
InChIKeyUCJGFUAVUGLIJP-UHFFFAOYSA-N
MW460.41 g/mol
LogP6.27
Rot. Bonds1

About 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

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 (PubChem CID 167670982) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid
PubChem CID167670982
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile;2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxylic acid
SMILESCC1(C)CCCc2cc(C#N)c(Cl)nc21.CC1(C)CCCc2cc(C(=O)O)c(Cl)nc21
InChIInChI=1S/C12H13ClN2.C12H14ClNO2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12;1-12(2)5-3-4-7-6-8(11(15)16)10(13)14-9(7)12/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,15,16)
InChIKeyUCJGFUAVUGLIJP-UHFFFAOYSA-N
XLogP6.27
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 79834189
2-cyclopropyl-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylic acid
CID 116533735
2-chloro-6,6-dimethyl-7,8-dihydro-5H-quinoline-3-carboxylic acid
CID 171396988
7,7-dimethyl-2-propan-2-yl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylic acid
CID 116533513
7,7-dimethyl-2-propyl-5,6-dihydrocyclopenta[b]pyridine-3-carboxylic acid
CID 116533293
N-(diaminomethylidene)-2,8,8-trimethyl-6,7-dihydro-5H-quinoline-3-carboxamide
CID 21186755
5-acetyl-2,6-dichloropyridine-3-carbonitrile
CID 167702733
2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
CID 63460303
2,5-dichloro-6-cyanopyridine-3-carboxylic acid
CID 129097662
2-(2,4-dimethylphenoxy)-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carboxamide
CID 174891466
2-chloro-7-methyl-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 82611382

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCCc2cc(C#N)c(Cl)nc21.CC1(C)CCCc2cc(C(=O)O)c(Cl)nc21.
What is the InChIKey of 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?
The InChIKey is UCJGFUAVUGLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.C12H14ClNO2/c1-12(2)5-3-4-8-6-9(7-14)11(13)15-10(8)12;1-12(2)5-3-4-7-6-8(11(15)16)10(13)14-9(7)12/h6H,3-5H2,1-2H3;6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 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?
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 has a molecular weight of 460.41 g/mol, XLogP of 6.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167670982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).