2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid

C20H31ClN2O2 — CID 142093057

IUPAC2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid
SMILESCC.CC.CC(C)c1cccnc1C(=O)O.Cc1cc(C)nc(Cl)c1
InChIInChI=1S/C9H11NO2.C7H8ClN.2C2H6/c1-6(2)7-4-3-5-10-8(7)9(11)12;1-5-3-6(2)9-7(8)4-5;2*1-2/h3-6H,1-2H3,(H,11,12);3-4H,1-2H3;2*1-2H3
InChIKeyVRIZAVYFJZMIDO-UHFFFAOYSA-N
MW366.93 g/mol
LogP6.31
Rot. Bonds2

About 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid

2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid (PubChem CID 142093057) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid
PubChem CID142093057
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid
SMILESCC.CC.CC(C)c1cccnc1C(=O)O.Cc1cc(C)nc(Cl)c1
InChIInChI=1S/C9H11NO2.C7H8ClN.2C2H6/c1-6(2)7-4-3-5-10-8(7)9(11)12;1-5-3-6(2)9-7(8)4-5;2*1-2/h3-6H,1-2H3,(H,11,12);3-4H,1-2H3;2*1-2H3
InChIKeyVRIZAVYFJZMIDO-UHFFFAOYSA-N
XLogP6.31
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.93
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fusaric Acid
CID 3442
4-Chloropyridine-2-carboxylic acid
CID 230890
5-Methylpicolinic acid
CID 199575
5-Cyclohexylpicolinic acid
CID 658651
4-(3,4-Dichlorophenyl)picolinic acid
CID 23445016
Picolinic acid, 5-heptyl-
CID 212529
Picolinic acid, 5-propyl-
CID 217663
5-Ethylpicolinic acid
CID 120375
5-(3-Methylbutyl)-2-pyridinecarboxylic acid
CID 39522
5-(4'-Chlorobutyl)picolinic acid
CID 198227
Picolinic acid, 5-octyl-
CID 213487
3-Methylpicolinic acid
CID 268757

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid?
The IUPAC name of 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid (CID 142093057) is 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid?
The canonical SMILES for 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid is CC.CC.CC(C)c1cccnc1C(=O)O.Cc1cc(C)nc(Cl)c1.
What is the InChIKey of 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid?
The InChIKey is VRIZAVYFJZMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C7H8ClN.2C2H6/c1-6(2)7-4-3-5-10-8(7)9(11)12;1-5-3-6(2)9-7(8)4-5;2*1-2/h3-6H,1-2H3,(H,11,12);3-4H,1-2H3;2*1-2H3.
What are the key properties of 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid?
2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid has a molecular weight of 366.93 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dimethylpyridine;ethane;3-propan-2-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 142093057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).