3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide

C9H17N3O4 — CID 76924652

IUPAC3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide
SMILESCC(C(=O)NCC1COCCO1)C(N)=NO
InChIInChI=1S/C9H17N3O4/c1-6(8(10)12-14)9(13)11-4-7-5-15-2-3-16-7/h6-7,14H,2-5H2,1H3,(H2,10,12)(H,11,13)
InChIKeyZITFENXNEXOAIZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP-1.10
Rot. Bonds4

About 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide

3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide (PubChem CID 76924652) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide
PubChem CID76924652
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide
SMILESCC(C(=O)NCC1COCCO1)C(N)=NO
InChIInChI=1S/C9H17N3O4/c1-6(8(10)12-14)9(13)11-4-7-5-15-2-3-16-7/h6-7,14H,2-5H2,1H3,(H2,10,12)(H,11,13)
InChIKeyZITFENXNEXOAIZ-UHFFFAOYSA-N
XLogP-1.10
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide?
The IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide (CID 76924652) is 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide?
The canonical SMILES for 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide is CC(C(=O)NCC1COCCO1)C(N)=NO.
What is the InChIKey of 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide?
The InChIKey is ZITFENXNEXOAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(8(10)12-14)9(13)11-4-7-5-15-2-3-16-7/h6-7,14H,2-5H2,1H3,(H2,10,12)(H,11,13).
What are the key properties of 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide?
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide has a molecular weight of 231.25 g/mol, XLogP of -1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,4-dioxan-2-ylmethyl)-3-hydroxyimino-2-methylpropanamide is sourced from PubChem (CID 76924652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).