5-nitro-5-octoxycyclohexa-1,3-diene

C14H23NO3 — CID 68601963

IUPAC5-nitro-5-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-10-13-18-14(15(16)17)11-8-7-9-12-14/h7-9,11H,2-6,10,12-13H2,1H3
InChIKeyWTOYWVTZWLOZJX-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.85
Rot. Bonds9

About 5-nitro-5-octoxycyclohexa-1,3-diene

5-nitro-5-octoxycyclohexa-1,3-diene (PubChem CID 68601963) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 5-nitro-5-octoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-nitro-5-octoxycyclohexa-1,3-diene
PubChem CID68601963
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name5-nitro-5-octoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1([N+](=O)[O-])C=CC=CC1
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-6-10-13-18-14(15(16)17)11-8-7-9-12-14/h7-9,11H,2-6,10,12-13H2,1H3
InChIKeyWTOYWVTZWLOZJX-UHFFFAOYSA-N
XLogP3.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-5-[5-(1-methylcyclohexa-2,4-dien-1-yl)oxypentoxy]cyclohexa-1,3-diene
CID 67747666
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
phosphane;tetradecyl nitrate
CID 174825024
diethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676679
3-tert-butyl-3-octoxycyclohexa-1,4-diene
CID 173196640
methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate
CID 86704417
(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 171390693
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373887
2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
CID 67422667
2-nitropentadecane
CID 87201105

Frequently Asked Questions

What is the IUPAC name of 5-nitro-5-octoxycyclohexa-1,3-diene?
The IUPAC name of 5-nitro-5-octoxycyclohexa-1,3-diene (CID 68601963) is 5-nitro-5-octoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-nitro-5-octoxycyclohexa-1,3-diene?
The canonical SMILES for 5-nitro-5-octoxycyclohexa-1,3-diene is CCCCCCCCOC1([N+](=O)[O-])C=CC=CC1.
What is the InChIKey of 5-nitro-5-octoxycyclohexa-1,3-diene?
The InChIKey is WTOYWVTZWLOZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-4-5-6-10-13-18-14(15(16)17)11-8-7-9-12-14/h7-9,11H,2-6,10,12-13H2,1H3.
What are the key properties of 5-nitro-5-octoxycyclohexa-1,3-diene?
5-nitro-5-octoxycyclohexa-1,3-diene has a molecular weight of 253.34 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-5-octoxycyclohexa-1,3-diene is sourced from PubChem (CID 68601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).