2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone

C12H16N3O3+ — CID 135777832

IUPAC2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[n+]1ccc(/C=N\O)cc1)N1CCOCC1
InChIInChI=1S/C12H15N3O3/c16-12(15-5-7-18-8-6-15)10-14-3-1-11(2-4-14)9-13-17/h1-4,9H,5-8,10H2/p+1
InChIKeyMYJZAZYBNQJXMS-UHFFFAOYSA-O
MW250.28 g/mol
LogP-0.36
Rot. Bonds3

About 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone

2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone (PubChem CID 135777832) has the molecular formula C12H16N3O3+ and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone
PubChem CID135777832
Molecular FormulaC12H16N3O3+
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[n+]1ccc(/C=N\O)cc1)N1CCOCC1
InChIInChI=1S/C12H15N3O3/c16-12(15-5-7-18-8-6-15)10-14-3-1-11(2-4-14)9-13-17/h1-4,9H,5-8,10H2/p+1
InChIKeyMYJZAZYBNQJXMS-UHFFFAOYSA-O
XLogP-0.36
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.36
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone (CID 135777832) is 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone is O=C(C[n+]1ccc(/C=N\O)cc1)N1CCOCC1.
What is the InChIKey of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is MYJZAZYBNQJXMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O3/c16-12(15-5-7-18-8-6-15)10-14-3-1-11(2-4-14)9-13-17/h1-4,9H,5-8,10H2/p+1.
What are the key properties of 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone?
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 250.28 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 135777832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).