ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene

C10H17NO2 — CID 143537704

IUPACethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
SMILESC/C=C\C=C(/C=C\C)[N+](=O)[O-].CC
InChIInChI=1S/C8H11NO2.C2H6/c1-3-5-7-8(6-4-2)9(10)11;1-2/h3-7H,1-2H3;1-2H3/b5-3-,6-4-,8-7+;
InChIKeyPSWUWGJPVVMMLG-IYJPSQMASA-N
MW183.25 g/mol
LogP3.33
Rot. Bonds3

About ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene

ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene (PubChem CID 143537704) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene.

Molecular Properties

Compound Nameethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
PubChem CID143537704
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
SMILESC/C=C\C=C(/C=C\C)[N+](=O)[O-].CC
InChIInChI=1S/C8H11NO2.C2H6/c1-3-5-7-8(6-4-2)9(10)11;1-2/h3-7H,1-2H3;1-2H3/b5-3-,6-4-,8-7+;
InChIKeyPSWUWGJPVVMMLG-IYJPSQMASA-N
XLogP3.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.33
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
CID 142945468
(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine
CID 139439311
(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
CID 143769557
ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
CID 144649081
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
ethane;(2Z,4Z)-hexa-2,4-diene
CID 90738434
cadmium(2+);bis(hexa-2,4-dienoate)
CID 159713747
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
methanol;(2E,4Z)-3-nitrohepta-2,4-diene
CID 142143120
2-but-2-enylidenepropanedioic acid
CID 54310127

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene?
The IUPAC name of ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene (CID 143537704) is ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene.
What is the SMILES notation for ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene?
The canonical SMILES for ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene is C/C=C\C=C(/C=C\C)[N+](=O)[O-].CC.
What is the InChIKey of ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene?
The InChIKey is PSWUWGJPVVMMLG-IYJPSQMASA-N. The full InChI is InChI=1S/C8H11NO2.C2H6/c1-3-5-7-8(6-4-2)9(10)11;1-2/h3-7H,1-2H3;1-2H3/b5-3-,6-4-,8-7+;.
What are the key properties of ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene?
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene has a molecular weight of 183.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene is sourced from PubChem (CID 143537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).