2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid

C14H12N2O2 — CID 67479656

IUPAC2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C/N=C/c1ccncc1
InChIInChI=1S/C14H12N2O2/c17-14(18)13-4-2-1-3-12(13)10-16-9-11-5-7-15-8-6-11/h1-9H,10H2,(H,17,18)/b16-9+
InChIKeyKIYZDNRVSCOOKJ-CXUHLZMHSA-N
MW240.26 g/mol
LogP2.40
Rot. Bonds4

About 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid

2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid (PubChem CID 67479656) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid
PubChem CID67479656
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C/N=C/c1ccncc1
InChIInChI=1S/C14H12N2O2/c17-14(18)13-4-2-1-3-12(13)10-16-9-11-5-7-15-8-6-11/h1-9H,10H2,(H,17,18)/b16-9+
InChIKeyKIYZDNRVSCOOKJ-CXUHLZMHSA-N
XLogP2.40
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.40
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

1-pyridin-4-yl-N-(pyridin-4-ylmethyl)methanimine
CID 11321538
2-ethylbenzoic acid;tungsten
CID 23518478
2-prop-2-enylbenzoic acid
CID 2752991
2-(3-aminoprop-2-enyl)benzoic acid
CID 66692932
phthalic acid;hydrobromide
CID 71236392
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
CID 67083610
phenyl-[4-(pyridin-4-ylmethylideneamino)piperidin-1-yl]methanone
CID 134869157
magnesium;phthalic acid;dichloride
CID 22501626
2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]benzoic acid
CID 117166789
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
[(E)-pyridin-4-ylmethylideneamino]carbamic acid;hydrate
CID 88512822

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid?
The IUPAC name of 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid (CID 67479656) is 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid?
The canonical SMILES for 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid is O=C(O)c1ccccc1C/N=C/c1ccncc1.
What is the InChIKey of 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid?
The InChIKey is KIYZDNRVSCOOKJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-14(18)13-4-2-1-3-12(13)10-16-9-11-5-7-15-8-6-11/h1-9H,10H2,(H,17,18)/b16-9+.
What are the key properties of 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid?
2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid has a molecular weight of 240.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-4-ylmethylideneamino)methyl]benzoic acid is sourced from PubChem (CID 67479656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).