8-nitroocta-1,3-diene

C8H13NO2 — CID 71320522

IUPAC8-nitroocta-1,3-diene
SMILESC=CC=CCCCC[N+](=O)[O-]
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-4H,1,5-8H2
InChIKeySHRUXPDMPVTLJG-UHFFFAOYSA-N
MW155.20 g/mol
LogP2.18
Rot. Bonds6

About 8-nitroocta-1,3-diene

8-nitroocta-1,3-diene (PubChem CID 71320522) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 8-nitroocta-1,3-diene.

Molecular Properties

Compound Name8-nitroocta-1,3-diene
PubChem CID71320522
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name8-nitroocta-1,3-diene
SMILESC=CC=CCCCC[N+](=O)[O-]
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-4H,1,5-8H2
InChIKeySHRUXPDMPVTLJG-UHFFFAOYSA-N
XLogP2.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 173492180
dodeca-9,11-dienal
CID 543135
(5E,8E,11E,14E)-1-nitroicosa-5,8,11,14-tetraene
CID 22344840
1,13-dinitrotridecane
CID 19902714
18-nitrooctadec-9-enoic acid
CID 87276089
12-nitrododec-3-enoic acid
CID 91443233
sodium nona-6,8-dienoate
CID 161139818
heptadeca-14,16-dien-1-ol
CID 163204876
10-iododeca-1,3-diene
CID 168861651
deca-7,9-dien-1-ol
CID 54432323
(14E)-heptadeca-14,16-dien-1-ol
CID 163204911
pentadeca-12,14-dien-1-ol
CID 163204807

Frequently Asked Questions

What is the IUPAC name of 8-nitroocta-1,3-diene?
The IUPAC name of 8-nitroocta-1,3-diene (CID 71320522) is 8-nitroocta-1,3-diene.
What is the SMILES notation for 8-nitroocta-1,3-diene?
The canonical SMILES for 8-nitroocta-1,3-diene is C=CC=CCCCC[N+](=O)[O-].
What is the InChIKey of 8-nitroocta-1,3-diene?
The InChIKey is SHRUXPDMPVTLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-4H,1,5-8H2.
What are the key properties of 8-nitroocta-1,3-diene?
8-nitroocta-1,3-diene has a molecular weight of 155.20 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitroocta-1,3-diene is sourced from PubChem (CID 71320522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).