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

C14H16ClNO3 — CID 114411222

IUPAC2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
SMILESCOCC1=CCN(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C14H16ClNO3/c1-19-9-10-5-7-16(8-6-10)12-4-2-3-11(15)13(12)14(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyHPHGGXXZGJGAKE-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.82
Rot. Bonds4

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

2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid (PubChem CID 114411222) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
PubChem CID114411222
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
SMILESCOCC1=CCN(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C14H16ClNO3/c1-19-9-10-5-7-16(8-6-10)12-4-2-3-11(15)13(12)14(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKeyHPHGGXXZGJGAKE-UHFFFAOYSA-N
XLogP2.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
CID 114460457
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
CID 107063089
5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]furan-2-carboxylic acid
CID 114410178
2-chloro-6-(3,3-diethylazetidin-1-yl)benzoic acid
CID 79694153
(1R)-1-[2-fluoro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104921351
(1S)-1-[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]propan-1-amine
CID 104921336
2-chloro-6-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 62206077
(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114408693
2-(4-butan-2-ylpiperazin-1-yl)-6-chlorobenzoic acid
CID 62773833
2-chloro-6-(3-methoxy-3-methylpiperidin-1-yl)benzoic acid
CID 107393359
2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidine-4-carboxylic acid
CID 107554479
2-chloro-6-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 61441756

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid (CID 114411222) is 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid is COCC1=CCN(c2cccc(Cl)c2C(=O)O)CC1.
What is the InChIKey of 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
The InChIKey is HPHGGXXZGJGAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-19-9-10-5-7-16(8-6-10)12-4-2-3-11(15)13(12)14(17)18/h2-5H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid?
2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid is sourced from PubChem (CID 114411222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).