(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine

C12H13NO2 — CID 24695847

IUPAC(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine
SMILESC#CCOc1ccccc1/C(CC)=N/O
InChIInChI=1S/C12H13NO2/c1-3-9-15-12-8-6-5-7-10(12)11(4-2)13-14/h1,5-8,14H,4,9H2,2H3/b13-11+
InChIKeyLAZPKNXOYPZZDZ-ACCUITESSA-N
MW203.24 g/mol
LogP2.29
Rot. Bonds4

About (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine

(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine (PubChem CID 24695847) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine
PubChem CID24695847
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine
SMILESC#CCOc1ccccc1/C(CC)=N/O
InChIInChI=1S/C12H13NO2/c1-3-9-15-12-8-6-5-7-10(12)11(4-2)13-14/h1,5-8,14H,4,9H2,2H3/b13-11+
InChIKeyLAZPKNXOYPZZDZ-ACCUITESSA-N
XLogP2.29
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[1-[2-(3-methoxypropoxy)phenyl]propylidene]hydroxylamine
CID 54935980
(NE)-N-[1-[2-(2-chloroprop-2-enoxy)phenyl]propylidene]hydroxylamine
CID 43823257
3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol
CID 82849492
2-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 24704040
5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
CID 77063014
2-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 24691151
(NE)-N-[1-[2-(thiophen-2-ylmethoxy)phenyl]propylidene]hydroxylamine
CID 43185543
(NE)-N-[1-[2-(2-pyridin-2-ylethoxy)phenyl]propylidene]hydroxylamine
CID 60893000
N-[1-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propylidene]hydroxylamine
CID 76905202
N-tert-butyl-2-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]acetamide
CID 24689546
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
(NE)-N-[1-(2-cyclopentyloxyphenyl)propylidene]hydroxylamine
CID 43185539

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine (CID 24695847) is (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine is C#CCOc1ccccc1/C(CC)=N/O.
What is the InChIKey of (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine?
The InChIKey is LAZPKNXOYPZZDZ-ACCUITESSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-15-12-8-6-5-7-10(12)11(4-2)13-14/h1,5-8,14H,4,9H2,2H3/b13-11+.
What are the key properties of (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine?
(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine has a molecular weight of 203.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine is sourced from PubChem (CID 24695847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).