3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid

C18H13NO3 — CID 961428

IUPAC3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C18H13NO3/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-14-6-3-5-13(10-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+
InChIKeyZKQQOEKFXGIIRV-YBFXNURJSA-N
MW291.31 g/mol
LogP3.99
Rot. Bonds3

About 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid

3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid (PubChem CID 961428) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid
PubChem CID961428
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C18H13NO3/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-14-6-3-5-13(10-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+
InChIKeyZKQQOEKFXGIIRV-YBFXNURJSA-N
XLogP3.99
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Hydroxyphenyliminomethyl)-2-naphthol
CID 269970
3'-(2-Hydroxy-1-naphthylmethyleneamino)acetophenone
CID 540985
1-(Anilinomethylidene)-2-naphthalenone
CID 269969
4-(2-Hydroxy-1-naphthylmethyleneamino)benzoic acid
CID 787062
Meta-sirtinol
CID 135461039
4-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-3-methyl-benzoic acid
CID 825845
1-{(E)-[(4-vinylphenyl)imino]methyl}-2-naphthol
CID 4445693
3-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]benzoic acid
CID 9608151
4-{[(2-Hydroxy-1-naphthyl)methylene]amino}benzamide
CID 625904
2-(2-Hydroxy-1-naphthylmethyleneamino)benzoic acid
CID 710083
4'-(2-Hydroxy-1-naphthylmethyleneamino)acetophenone
CID 625594
Nickelate(1-), (3,4-bis(((2-(hydroxy-kappaO)-1-naphthalenyl)methylene)amino-kappaN)benzoato(3-))-, hydrogen (1:1)
CID 136160610

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid (CID 961428) is 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid is O=C(O)c1cccc(/N=C/c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
The InChIKey is ZKQQOEKFXGIIRV-YBFXNURJSA-N. The full InChI is InChI=1S/C18H13NO3/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-19-14-6-3-5-13(10-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+.
What are the key properties of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 961428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).