(2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one

C13H15N3O4 — CID 137153092

IUPAC(2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one
SMILESO=C(C(=N\O)/C(=N/O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H15N3O4/c17-12(10-4-2-1-3-5-10)11(14-18)13(15-19)16-6-8-20-9-7-16/h1-5,18-19H,6-9H2/b14-11+,15-13-
InChIKeyQKBWAOXQNRKNRK-HKHVJCFFSA-N
MW277.28 g/mol
LogP0.82
Rot. Bonds3

About (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one

(2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one (PubChem CID 137153092) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one
PubChem CID137153092
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one
SMILESO=C(C(=N\O)/C(=N/O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H15N3O4/c17-12(10-4-2-1-3-5-10)11(14-18)13(15-19)16-6-8-20-9-7-16/h1-5,18-19H,6-9H2/b14-11+,15-13-
InChIKeyQKBWAOXQNRKNRK-HKHVJCFFSA-N
XLogP0.82
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one?
The IUPAC name of (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one (CID 137153092) is (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one.
What is the SMILES notation for (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one?
The canonical SMILES for (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one is O=C(C(=N\O)/C(=N/O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one?
The InChIKey is QKBWAOXQNRKNRK-HKHVJCFFSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-12(10-4-2-1-3-5-10)11(14-18)13(15-19)16-6-8-20-9-7-16/h1-5,18-19H,6-9H2/b14-11+,15-13-.
What are the key properties of (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one?
(2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one has a molecular weight of 277.28 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2,3-bis(hydroxyimino)-3-morpholin-4-yl-1-phenylpropan-1-one is sourced from PubChem (CID 137153092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).