2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide

C12H19N3O3 — CID 118181359

IUPAC2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
SMILESCCC1=CC2C(C1)CC2(CC(N)=NO)C[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-2-8-3-9-5-12(7-15(17)18,10(9)4-8)6-11(13)14-16/h4,9-10,16H,2-3,5-7H2,1H3,(H2,13,14)
InChIKeyHLBBNSWGCQTJMT-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.76
Rot. Bonds5

About 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide

2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide (PubChem CID 118181359) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
PubChem CID118181359
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
SMILESCCC1=CC2C(C1)CC2(CC(N)=NO)C[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-2-8-3-9-5-12(7-15(17)18,10(9)4-8)6-11(13)14-16/h4,9-10,16H,2-3,5-7H2,1H3,(H2,13,14)
InChIKeyHLBBNSWGCQTJMT-UHFFFAOYSA-N
XLogP1.76
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide (CID 118181359) is 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide is CCC1=CC2C(C1)CC2(CC(N)=NO)C[N+](=O)[O-].
What is the InChIKey of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide?
The InChIKey is HLBBNSWGCQTJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-8-3-9-5-12(7-15(17)18,10(9)4-8)6-11(13)14-16/h4,9-10,16H,2-3,5-7H2,1H3,(H2,13,14).
What are the key properties of 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide?
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide has a molecular weight of 253.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide is sourced from PubChem (CID 118181359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).