ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene

C9H15NO2 — CID 142929729

IUPACethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)[N+](=O)[O-].CC
InChIInChI=1S/C7H9NO2.C2H6/c1-3-5-7(6-4-2)8(9)10;1-2/h3-6H,1H2,2H3;1-2H3/b6-4-,7-5+;
InChIKeyAXKZVPKHHMUJQL-ZMVRXXEHSA-N
MW169.22 g/mol
LogP2.94
Rot. Bonds3

About ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene

ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene (PubChem CID 142929729) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
PubChem CID142929729
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)[N+](=O)[O-].CC
InChIInChI=1S/C7H9NO2.C2H6/c1-3-5-7(6-4-2)8(9)10;1-2/h3-6H,1H2,2H3;1-2H3/b6-4-,7-5+;
InChIKeyAXKZVPKHHMUJQL-ZMVRXXEHSA-N
XLogP2.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.94
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;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
(2Z,7Z,9E)-N-buta-1,3-dien-2-yl-6-methyl-9-nitrododeca-2,7,9,11-tetraen-5-imine;ethane
CID 145381545
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028
(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
CID 143808587
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
(3E,5Z)-3-(aminomethyl)-2-nitrohepta-1,3,5-trien-4-ol;ethane
CID 142874828
(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
CID 143769557
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene (CID 142929729) is ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene is C=C/C=C(\C=C/C)[N+](=O)[O-].CC.
What is the InChIKey of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene?
The InChIKey is AXKZVPKHHMUJQL-ZMVRXXEHSA-N. The full InChI is InChI=1S/C7H9NO2.C2H6/c1-3-5-7(6-4-2)8(9)10;1-2/h3-6H,1H2,2H3;1-2H3/b6-4-,7-5+;.
What are the key properties of ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene?
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene has a molecular weight of 169.22 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene is sourced from PubChem (CID 142929729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).