3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid

C14H15NO3 — CID 113352939

IUPAC3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
SMILESCC1=CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H15NO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyXAVBSMTWIQQDPG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.18
Rot. Bonds2

About 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid

3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid (PubChem CID 113352939) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
PubChem CID113352939
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
SMILESCC1=CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H15NO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-5,9H,6-8H2,1H3,(H,17,18)
InChIKeyXAVBSMTWIQQDPG-UHFFFAOYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-2-carboxylic acid
CID 113352940
(2,6-dichloro-4-pyridinyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768420
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
3-(3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 114412273
6-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-3-carboxylic acid
CID 114412287
(3-amino-4-methoxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407320
[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99933138
[4-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 126434214
(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113340778
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419
(3-amino-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407203
N-tert-butyl-1-(3-methylbenzoyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53015402

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
The IUPAC name of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid (CID 113352939) is 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid is CC1=CCN(C(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
The InChIKey is XAVBSMTWIQQDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-5,9H,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid?
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid is sourced from PubChem (CID 113352939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).