tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate

C16H17NO3 — CID 58497971

IUPACtert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2c(/C=N/O)cccc12
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(18)14-9-5-7-12-11(10-17-19)6-4-8-13(12)14/h4-10,19H,1-3H3/b17-10+
InChIKeyROANKUIGBYMQQP-LICLKQGHSA-N
MW271.32 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate

tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate (PubChem CID 58497971) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate
PubChem CID58497971
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nametert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2c(/C=N/O)cccc12
InChIInChI=1S/C16H17NO3/c1-16(2,3)20-15(18)14-9-5-7-12-11(10-17-19)6-4-8-13(12)14/h4-10,19H,1-3H3/b17-10+
InChIKeyROANKUIGBYMQQP-LICLKQGHSA-N
XLogP3.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate (CID 58497971) is tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate is CC(C)(C)OC(=O)c1cccc2c(/C=N/O)cccc12.
What is the InChIKey of tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate?
The InChIKey is ROANKUIGBYMQQP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,3)20-15(18)14-9-5-7-12-11(10-17-19)6-4-8-13(12)14/h4-10,19H,1-3H3/b17-10+.
What are the key properties of tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate?
tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-hydroxyiminomethyl]naphthalene-1-carboxylate is sourced from PubChem (CID 58497971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).