(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine

C12H15NO3 — CID 94671581

IUPAC(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
SMILESCCOc1cc2c(cc1/C=N\O)O[C@@H](C)C2
InChIInChI=1S/C12H15NO3/c1-3-15-11-5-9-4-8(2)16-12(9)6-10(11)7-13-14/h5-8,14H,3-4H2,1-2H3/b13-7-/t8-/m0/s1
InChIKeyIVJSJHXRGCWOBV-AXSHELLZSA-N
MW221.26 g/mol
LogP2.22
Rot. Bonds3

About (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine

(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine (PubChem CID 94671581) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
PubChem CID94671581
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
SMILESCCOc1cc2c(cc1/C=N\O)O[C@@H](C)C2
InChIInChI=1S/C12H15NO3/c1-3-15-11-5-9-4-8(2)16-12(9)6-10(11)7-13-14/h5-8,14H,3-4H2,1-2H3/b13-7-/t8-/m0/s1
InChIKeyIVJSJHXRGCWOBV-AXSHELLZSA-N
XLogP2.22
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.22
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

2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
CID 97305702
2-[(E)-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylideneamino]guanidine
CID 60641974
4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
CID 9013025
6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 79322608
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
(Z)-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbut-3-en-2-amine
CID 103091815
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
CID 9016663
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-4-carboxamide
CID 9015212
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-2-carboxamide
CID 9015674
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine (CID 94671581) is (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine is CCOc1cc2c(cc1/C=N\O)O[C@@H](C)C2.
What is the InChIKey of (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine?
The InChIKey is IVJSJHXRGCWOBV-AXSHELLZSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-15-11-5-9-4-8(2)16-12(9)6-10(11)7-13-14/h5-8,14H,3-4H2,1-2H3/b13-7-/t8-/m0/s1.
What are the key properties of (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine?
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine has a molecular weight of 221.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine is sourced from PubChem (CID 94671581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).