2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide

C7H13N3O4 — CID 6438939

IUPAC2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide
SMILESCO/[N+]([O-])=C/C(=O)NCCCC(N)=O
InChIInChI=1S/C7H13N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+
InChIKeyYLQMBRMHBUNQCQ-BJMVGYQFSA-N
MW203.20 g/mol
LogP-1.49
Rot. Bonds6

About 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide

2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide (PubChem CID 6438939) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide
PubChem CID6438939
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide
SMILESCO/[N+]([O-])=C/C(=O)NCCCC(N)=O
InChIInChI=1S/C7H13N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+
InChIKeyYLQMBRMHBUNQCQ-BJMVGYQFSA-N
XLogP-1.49
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide?
The IUPAC name of 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide (CID 6438939) is 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide is CO/[N+]([O-])=C/C(=O)NCCCC(N)=O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide?
The InChIKey is YLQMBRMHBUNQCQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+.
What are the key properties of 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide?
2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide has a molecular weight of 203.20 g/mol, XLogP of -1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide is sourced from PubChem (CID 6438939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).