2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide

C6H9N3O4 — CID 6438253

IUPAC2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide
SMILESCO/[N+]([O-])=C/C(=O)N/C=C/C(N)=O
InChIInChI=1S/C6H9N3O4/c1-13-9(12)4-6(11)8-3-2-5(7)10/h2-4H,1H3,(H2,7,10)(H,8,11)/b3-2+,9-4+
InChIKeyWWUHEQGWFDDSQX-DSXPNFDZSA-N
MW187.16 g/mol
LogP-1.76
Rot. Bonds4

About 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide

2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide (PubChem CID 6438253) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide.

Molecular Properties

Compound Name2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide
PubChem CID6438253
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide
SMILESCO/[N+]([O-])=C/C(=O)N/C=C/C(N)=O
InChIInChI=1S/C6H9N3O4/c1-13-9(12)4-6(11)8-3-2-5(7)10/h2-4H,1H3,(H2,7,10)(H,8,11)/b3-2+,9-4+
InChIKeyWWUHEQGWFDDSQX-DSXPNFDZSA-N
XLogP-1.76
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 5459323
CID 5459323
(E)-3-(ethylideneamino)-N-methylprop-2-enamide
CID 90249349
(Z)-3-(ethylideneamino)-N-methylprop-2-enamide
CID 156140611
2-(2-carboxyethenylamino)-N-methoxy-2-oxoethanimine oxide
CID 73483
2-[(3-amino-3-oxoprop-1-enyl)amino]-N-methoxy-2-oxoethanimine oxide
CID 120948
2-[[(Z)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide
CID 92239110
(Z)-3-[[(2E)-2-hydroxyiminoacetyl]amino]prop-2-enamide
CID 98507084

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide?
The IUPAC name of 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide (CID 6438253) is 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide.
What is the SMILES notation for 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide?
The canonical SMILES for 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide is CO/[N+]([O-])=C/C(=O)N/C=C/C(N)=O.
What is the InChIKey of 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide?
The InChIKey is WWUHEQGWFDDSQX-DSXPNFDZSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-13-9(12)4-6(11)8-3-2-5(7)10/h2-4H,1H3,(H2,7,10)(H,8,11)/b3-2+,9-4+.
What are the key properties of 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide?
2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide has a molecular weight of 187.16 g/mol, XLogP of -1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-amino-3-oxoprop-1-enyl]amino]-N-methoxy-2-oxoethanimine oxide is sourced from PubChem (CID 6438253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).