3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid

C13H15ClN2O3 — CID 107063089

IUPAC3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
SMILESCOCC1=CCN(c2nccc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C13H15ClN2O3/c1-19-8-9-3-6-16(7-4-9)12-11(14)10(13(17)18)2-5-15-12/h2-3,5H,4,6-8H2,1H3,(H,17,18)
InChIKeyXHDJPGDKCHXSKQ-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.22
Rot. Bonds4

About 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid

3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid (PubChem CID 107063089) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
PubChem CID107063089
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
SMILESCOCC1=CCN(c2nccc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C13H15ClN2O3/c1-19-8-9-3-6-16(7-4-9)12-11(14)10(13(17)18)2-5-15-12/h2-3,5H,4,6-8H2,1H3,(H,17,18)
InChIKeyXHDJPGDKCHXSKQ-UHFFFAOYSA-N
XLogP2.22
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-4-methylpyridine-3-carboxylic acid
CID 114413607
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid
CID 107063092
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbonitrile
CID 107058535
1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]ethanone
CID 114055607
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114410182
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
CID 107554479
[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methanol
CID 114412419
2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid
CID 107062188
N-[[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]cyclopropanamine
CID 114412833
3-fluoro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114410186
2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114411222
(1R)-1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]ethanamine
CID 114056413

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid (CID 107063089) is 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid is COCC1=CCN(c2nccc(C(=O)O)c2Cl)CC1.
What is the InChIKey of 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is XHDJPGDKCHXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-19-8-9-3-6-16(7-4-9)12-11(14)10(13(17)18)2-5-15-12/h2-3,5H,4,6-8H2,1H3,(H,17,18).
What are the key properties of 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid?
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 282.73 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 107063089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).