4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid

C18H13NO3 — CID 787062

IUPAC4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C18H13NO3/c20-17-10-7-12-3-1-2-4-15(12)16(17)11-19-14-8-5-13(6-9-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+
InChIKeyVZEJBHQYZBEMMM-YBFXNURJSA-N
MW291.31 g/mol
LogP3.99
Rot. Bonds3

About 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid

4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid (PubChem CID 787062) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid
PubChem CID787062
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C18H13NO3/c20-17-10-7-12-3-1-2-4-15(12)16(17)11-19-14-8-5-13(6-9-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+
InChIKeyVZEJBHQYZBEMMM-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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid (CID 787062) is 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
The InChIKey is VZEJBHQYZBEMMM-YBFXNURJSA-N. The full InChI is InChI=1S/C18H13NO3/c20-17-10-7-12-3-1-2-4-15(12)16(17)11-19-14-8-5-13(6-9-14)18(21)22/h1-11,20H,(H,21,22)/b19-11+.
What are the key properties of 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid?
4-[(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 4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 787062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).