ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate

C14H14N2O3 — CID 135533442

IUPACethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)16-15-9-12-11-6-4-3-5-10(11)7-8-13(12)17/h3-9,17H,2H2,1H3,(H,16,18)/b15-9+
InChIKeyXXKVYJNRRAEOFY-OQLLNIDSSA-N
MW258.28 g/mol
LogP2.63
Rot. Bonds3

About ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate

ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate (PubChem CID 135533442) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
PubChem CID135533442
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H14N2O3/c1-2-19-14(18)16-15-9-12-11-6-4-3-5-10(11)7-8-13(12)17/h3-9,17H,2H2,1H3,(H,16,18)/b15-9+
InChIKeyXXKVYJNRRAEOFY-OQLLNIDSSA-N
XLogP2.63
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate (CID 135533442) is ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate is CCOC(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
The InChIKey is XXKVYJNRRAEOFY-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-19-14(18)16-15-9-12-11-6-4-3-5-10(11)7-8-13(12)17/h3-9,17H,2H2,1H3,(H,16,18)/b15-9+.
What are the key properties of ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate has a molecular weight of 258.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate is sourced from PubChem (CID 135533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).