2-[(E)-piperidin-1-yliminomethyl]benzoic acid

C13H16N2O2 — CID 24560902

IUPAC2-[(E)-piperidin-1-yliminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/N1CCCCC1
InChIInChI=1S/C13H16N2O2/c16-13(17)12-7-3-2-6-11(12)10-14-15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2,(H,16,17)/b14-10+
InChIKeyHNHUOUPIXMJCFO-GXDHUFHOSA-N
MW232.28 g/mol
LogP2.20
Rot. Bonds3

About 2-[(E)-piperidin-1-yliminomethyl]benzoic acid

2-[(E)-piperidin-1-yliminomethyl]benzoic acid (PubChem CID 24560902) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[(E)-piperidin-1-yliminomethyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-piperidin-1-yliminomethyl]benzoic acid
PubChem CID24560902
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[(E)-piperidin-1-yliminomethyl]benzoic acid
SMILESO=C(O)c1ccccc1/C=N/N1CCCCC1
InChIInChI=1S/C13H16N2O2/c16-13(17)12-7-3-2-6-11(12)10-14-15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2,(H,16,17)/b14-10+
InChIKeyHNHUOUPIXMJCFO-GXDHUFHOSA-N
XLogP2.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[(E)-(2-carboxyphenyl)methylidenehydrazinylidene]methyl]benzoic acid
CID 69303300
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
2-[(E)-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766507
2-[(Z)-(cyclopentanecarbonylhydrazinylidene)methyl]benzoic acid
CID 26871360
2-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 951329
(E)-1-(1H-indol-3-yl)-N-piperidin-1-ylmethanimine
CID 135675955
4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
2-[[[2-(cycloheptylamino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3722549
2-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoic acid
CID 7672202
2-[(E)-[(2-chlorophenyl)hydrazinylidene]methyl]benzoic acid
CID 45463584
2-ethenylbenzoic acid;europium
CID 174925184
2-[(E)-(oxamoylhydrazinylidene)methyl]benzoic acid
CID 6907785

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-piperidin-1-yliminomethyl]benzoic acid?
The IUPAC name of 2-[(E)-piperidin-1-yliminomethyl]benzoic acid (CID 24560902) is 2-[(E)-piperidin-1-yliminomethyl]benzoic acid.
What is the SMILES notation for 2-[(E)-piperidin-1-yliminomethyl]benzoic acid?
The canonical SMILES for 2-[(E)-piperidin-1-yliminomethyl]benzoic acid is O=C(O)c1ccccc1/C=N/N1CCCCC1.
What is the InChIKey of 2-[(E)-piperidin-1-yliminomethyl]benzoic acid?
The InChIKey is HNHUOUPIXMJCFO-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17)12-7-3-2-6-11(12)10-14-15-8-4-1-5-9-15/h2-3,6-7,10H,1,4-5,8-9H2,(H,16,17)/b14-10+.
What are the key properties of 2-[(E)-piperidin-1-yliminomethyl]benzoic acid?
2-[(E)-piperidin-1-yliminomethyl]benzoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-piperidin-1-yliminomethyl]benzoic acid is sourced from PubChem (CID 24560902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).