4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid

C12H13NO2 — CID 114410061

IUPAC4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC=CCC2)cc1
InChIInChI=1S/C12H13NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h1-2,4-7H,3,8-9H2,(H,14,15)
InChIKeyXYBDQZAWKKHDCN-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.15
Rot. Bonds2

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

4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid (PubChem CID 114410061) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
PubChem CID114410061
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC=CCC2)cc1
InChIInChI=1S/C12H13NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h1-2,4-7H,3,8-9H2,(H,14,15)
InChIKeyXYBDQZAWKKHDCN-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.15
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-Aminobenzoic Acid
CID 978
Padimate-O
CID 30541
p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
4-Dimethylaminoazobenzene-4'-carboxylic acid
CID 22650
Ethyl 4-(dimethylamino)benzoate
CID 25127
4-{[(Dimethylamino)sulfonyl]amino}benzoic acid
CID 653734
4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
2-(Dimethylamino)benzoic acid
CID 69118
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid (CID 114410061) is 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid is O=C(O)c1ccc(N2CC=CCC2)cc1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
The InChIKey is XYBDQZAWKKHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h1-2,4-7H,3,8-9H2,(H,14,15).
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid?
4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-yl)benzoic acid is sourced from PubChem (CID 114410061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).