[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate

C14H13NO3 — CID 89014209

IUPAC[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(CO)c2ccccc12
InChIInChI=1S/C14H13NO3/c1-10(17)18-15-8-11-6-7-12(9-16)14-5-3-2-4-13(11)14/h2-8,16H,9H2,1H3/b15-8+
InChIKeyYVDGMWAOYLKJQL-OVCLIPMQSA-N
MW243.26 g/mol
LogP2.23
Rot. Bonds3

About [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate

[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate (PubChem CID 89014209) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate
PubChem CID89014209
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(CO)c2ccccc12
InChIInChI=1S/C14H13NO3/c1-10(17)18-15-8-11-6-7-12(9-16)14-5-3-2-4-13(11)14/h2-8,16H,9H2,1H3/b15-8+
InChIKeyYVDGMWAOYLKJQL-OVCLIPMQSA-N
XLogP2.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate?
The IUPAC name of [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate (CID 89014209) is [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate?
The canonical SMILES for [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(CO)c2ccccc12.
What is the InChIKey of [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate?
The InChIKey is YVDGMWAOYLKJQL-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10(17)18-15-8-11-6-7-12(9-16)14-5-3-2-4-13(11)14/h2-8,16H,9H2,1H3/b15-8+.
What are the key properties of [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate?
[(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate has a molecular weight of 243.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(hydroxymethyl)naphthalen-1-yl]methylideneamino] acetate is sourced from PubChem (CID 89014209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).