3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol

C12H17NO4 — CID 82849492

IUPAC3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol
SMILESCC/C(=N/O)c1ccccc1OCC(O)CO
InChIInChI=1S/C12H17NO4/c1-2-11(13-16)10-5-3-4-6-12(10)17-8-9(15)7-14/h3-6,9,14-16H,2,7-8H2,1H3/b13-11-
InChIKeyLNWGCZRDUJGDOS-QBFSEMIESA-N
MW239.27 g/mol
LogP1.01
Rot. Bonds6

About 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol

3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol (PubChem CID 82849492) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol
PubChem CID82849492
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol
SMILESCC/C(=N/O)c1ccccc1OCC(O)CO
InChIInChI=1S/C12H17NO4/c1-2-11(13-16)10-5-3-4-6-12(10)17-8-9(15)7-14/h3-6,9,14-16H,2,7-8H2,1H3/b13-11-
InChIKeyLNWGCZRDUJGDOS-QBFSEMIESA-N
XLogP1.01
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-3-phenylmethoxypropan-2-ol
CID 113235688
(NE)-N-[1-[2-(2-chloroprop-2-enoxy)phenyl]propylidene]hydroxylamine
CID 43823257
3-[2-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]propane-1,2-diol
CID 70549561
(NE)-N-[1-[2-(3-methoxypropoxy)phenyl]propylidene]hydroxylamine
CID 54935980
(NE)-N-[1-(2-prop-2-ynoxyphenyl)propylidene]hydroxylamine
CID 24695847
2-(2,3-dihydroxypropoxy)benzoic acid;hydrate
CID 141305923
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
(NE)-N-[1-[2-[2-(diethylamino)ethoxy]phenyl]propylidene]hydroxylamine
CID 43185548
3-[2-[2-[2-(2,3-dihydroxypropoxy)phenoxy]ethoxy]phenoxy]propane-1,2-diol
CID 24843324
2-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 24704040
N-tert-butyl-2-[2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]acetamide
CID 24689546
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol (CID 82849492) is 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol is CC/C(=N/O)c1ccccc1OCC(O)CO.
What is the InChIKey of 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol?
The InChIKey is LNWGCZRDUJGDOS-QBFSEMIESA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-11(13-16)10-5-3-4-6-12(10)17-8-9(15)7-14/h3-6,9,14-16H,2,7-8H2,1H3/b13-11-.
What are the key properties of 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol?
3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol has a molecular weight of 239.27 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 82849492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).