N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide

C6H11N3O2 — CID 54388482

IUPACN'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide
SMILESCC=CN/C(=N/CC)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O2/c1-3-5-8-6(7-4-2)9(10)11/h3,5H,4H2,1-2H3,(H,7,8)
InChIKeyVEYCQYSSWOEDTQ-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.76
Rot. Bonds2

About N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide

N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide (PubChem CID 54388482) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide.

Molecular Properties

Compound NameN'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide
PubChem CID54388482
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC NameN'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide
SMILESCC=CN/C(=N/CC)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O2/c1-3-5-8-6(7-4-2)9(10)11/h3,5H,4H2,1-2H3,(H,7,8)
InChIKeyVEYCQYSSWOEDTQ-UHFFFAOYSA-N
XLogP0.76
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide?
The IUPAC name of N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide (CID 54388482) is N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide.
What is the SMILES notation for N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide?
The canonical SMILES for N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide is CC=CN/C(=N/CC)[N+](=O)[O-].
What is the InChIKey of N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide?
The InChIKey is VEYCQYSSWOEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-5-8-6(7-4-2)9(10)11/h3,5H,4H2,1-2H3,(H,7,8).
What are the key properties of N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide?
N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide has a molecular weight of 157.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-1-nitro-N-oxido-N-oxo-N-prop-1-enylmethanimidamide is sourced from PubChem (CID 54388482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).