3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid

C14H13ClN2O2 — CID 123594332

IUPAC3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid
SMILESCC1N=C(Cl)CC=C1/C=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C14H13ClN2O2/c1-9-11(5-6-13(15)17-9)8-16-12-4-2-3-10(7-12)14(18)19/h2-5,7-9H,6H2,1H3,(H,18,19)/b16-8+
InChIKeyJRHMIQQLFWXQHT-LZYBPNLTSA-N
MW276.72 g/mol
LogP3.44
Rot. Bonds3

About 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid

3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid (PubChem CID 123594332) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid
PubChem CID123594332
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid
SMILESCC1N=C(Cl)CC=C1/C=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C14H13ClN2O2/c1-9-11(5-6-13(15)17-9)8-16-12-4-2-3-10(7-12)14(18)19/h2-5,7-9H,6H2,1H3,(H,18,19)/b16-8+
InChIKeyJRHMIQQLFWXQHT-LZYBPNLTSA-N
XLogP3.44
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid (CID 123594332) is 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid is CC1N=C(Cl)CC=C1/C=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid?
The InChIKey is JRHMIQQLFWXQHT-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9-11(5-6-13(15)17-9)8-16-12-4-2-3-10(7-12)14(18)19/h2-5,7-9H,6H2,1H3,(H,18,19)/b16-8+.
What are the key properties of 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid?
3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-methyl-2,5-dihydropyridin-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 123594332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).