1-(2-nitroethyl)cyclohexa-1,3-diene

C8H11NO2 — CID 166040137

IUPAC1-(2-nitroethyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])CCC1=CC=CCC1
InChIInChI=1S/C8H11NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,4H,3,5-7H2
InChIKeyGXQUSVKUBMHBEG-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-nitroethyl)cyclohexa-1,3-diene

1-(2-nitroethyl)cyclohexa-1,3-diene (PubChem CID 166040137) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1-(2-nitroethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-nitroethyl)cyclohexa-1,3-diene
PubChem CID166040137
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1-(2-nitroethyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])CCC1=CC=CCC1
InChIInChI=1S/C8H11NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,4H,3,5-7H2
InChIKeyGXQUSVKUBMHBEG-UHFFFAOYSA-N
XLogP1.93
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-nitroethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylpentyl)cyclohexa-1,3-diene
CID 19795456
5-(2-cyclohexa-1,3-dien-1-ylethyl)cyclohexa-1,2,4-triene
CID 123964059
2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
CID 142152565
O-(cyclohexa-1,3-dien-1-ylmethyl)hydroxylamine
CID 142053932
1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
CID 156648608
methyl (E)-5-cyclohexa-1,3-dien-1-ylpent-2-enoate
CID 143932184
[cyclohexa-1,3-dien-1-ylmethyl(fluorooxy)phosphoryl] hypofluorite
CID 173223032
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
1-(chloromethoxymethyl)cyclohexa-1,3-diene
CID 90055907
(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
CID 134607418
2-(cyclohexa-1,3-dien-1-ylmethylamino)oxyethanol
CID 88993612
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylcyclohexa-1,3-diene
CID 163751542

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-nitroethyl)cyclohexa-1,3-diene (CID 166040137) is 1-(2-nitroethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-nitroethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-nitroethyl)cyclohexa-1,3-diene is O=[N+]([O-])CCC1=CC=CCC1.
What is the InChIKey of 1-(2-nitroethyl)cyclohexa-1,3-diene?
The InChIKey is GXQUSVKUBMHBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-2,4H,3,5-7H2.
What are the key properties of 1-(2-nitroethyl)cyclohexa-1,3-diene?
1-(2-nitroethyl)cyclohexa-1,3-diene has a molecular weight of 153.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 166040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).