methanol;(2E,4Z)-3-nitrohepta-2,4-diene

C8H15NO3 — CID 142143120

IUPACmethanol;(2E,4Z)-3-nitrohepta-2,4-diene
SMILESC/C=C(\C=C/CC)[N+](=O)[O-].CO
InChIInChI=1S/C7H11NO2.CH4O/c1-3-5-6-7(4-2)8(9)10;1-2/h4-6H,3H2,1-2H3;2H,1H3/b6-5-,7-4+;
InChIKeyLJTKEXTXBAUWDK-BIFKCLKRSA-N
MW173.21 g/mol
LogP1.74
Rot. Bonds3

About methanol;(2E,4Z)-3-nitrohepta-2,4-diene

methanol;(2E,4Z)-3-nitrohepta-2,4-diene (PubChem CID 142143120) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methanol;(2E,4Z)-3-nitrohepta-2,4-diene.

Molecular Properties

Compound Namemethanol;(2E,4Z)-3-nitrohepta-2,4-diene
PubChem CID142143120
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethanol;(2E,4Z)-3-nitrohepta-2,4-diene
SMILESC/C=C(\C=C/CC)[N+](=O)[O-].CO
InChIInChI=1S/C7H11NO2.CH4O/c1-3-5-6-7(4-2)8(9)10;1-2/h4-6H,3H2,1-2H3;2H,1H3/b6-5-,7-4+;
InChIKeyLJTKEXTXBAUWDK-BIFKCLKRSA-N
XLogP1.74
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3Z,5E)-5-nitronona-3,5-diene
CID 163823768
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
(2E,4Z,6E)-3-bromo-4-chloro-5-nitronona-2,4,6-triene
CID 142503337
(3E,5Z)-2,3-dimethyl-4-nitroocta-3,5-diene
CID 155691987
(Z)-2-oxohex-3-enoate
CID 25244119
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
CID 142813071
ethene;N-methyl-N-[(2Z,4E)-4-nitrohexa-2,4-dienyl]naphthalen-1-amine
CID 143268830
pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279
sodium pent-2-enoate
CID 141188038
(E)-pent-2-enoic acid
CID 638122
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
3-ethylidenehept-4-en-2-one
CID 123873548

Frequently Asked Questions

What is the IUPAC name of methanol;(2E,4Z)-3-nitrohepta-2,4-diene?
The IUPAC name of methanol;(2E,4Z)-3-nitrohepta-2,4-diene (CID 142143120) is methanol;(2E,4Z)-3-nitrohepta-2,4-diene.
What is the SMILES notation for methanol;(2E,4Z)-3-nitrohepta-2,4-diene?
The canonical SMILES for methanol;(2E,4Z)-3-nitrohepta-2,4-diene is C/C=C(\C=C/CC)[N+](=O)[O-].CO.
What is the InChIKey of methanol;(2E,4Z)-3-nitrohepta-2,4-diene?
The InChIKey is LJTKEXTXBAUWDK-BIFKCLKRSA-N. The full InChI is InChI=1S/C7H11NO2.CH4O/c1-3-5-6-7(4-2)8(9)10;1-2/h4-6H,3H2,1-2H3;2H,1H3/b6-5-,7-4+;.
What are the key properties of methanol;(2E,4Z)-3-nitrohepta-2,4-diene?
methanol;(2E,4Z)-3-nitrohepta-2,4-diene has a molecular weight of 173.21 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(2E,4Z)-3-nitrohepta-2,4-diene is sourced from PubChem (CID 142143120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).