ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid

C10H15NO4 — CID 142813071

IUPACethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
SMILESC=C(/C=C\C(=C/C)[N+](=O)[O-])C(=O)O.CC
InChIInChI=1S/C8H9NO4.C2H6/c1-3-7(9(12)13)5-4-6(2)8(10)11;1-2/h3-5H,2H2,1H3,(H,10,11);1-2H3/b5-4-,7-3+;
InChIKeyIHBBUMYFGZKSPR-GJJHOYHHSA-N
MW213.23 g/mol
LogP2.39
Rot. Bonds4

About ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid

ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid (PubChem CID 142813071) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid.

Molecular Properties

Compound Nameethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
PubChem CID142813071
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid
SMILESC=C(/C=C\C(=C/C)[N+](=O)[O-])C(=O)O.CC
InChIInChI=1S/C8H9NO4.C2H6/c1-3-7(9(12)13)5-4-6(2)8(10)11;1-2/h3-5H,2H2,1H3,(H,10,11);1-2H3/b5-4-,7-3+;
InChIKeyIHBBUMYFGZKSPR-GJJHOYHHSA-N
XLogP2.39
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(3Z,7Z)-2,5,6,9-tetramethylidenedeca-3,7-dienedioic acid
CID 142923981
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
ethane;(3Z,5Z)-2-methylidenehepta-3,5-dienoic acid
CID 176938784
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516
5-ethyl-2-methylidenehepta-3,5-dienoic acid
CID 91121343
methanol;(2E,4Z)-3-nitrohepta-2,4-diene
CID 142143120
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
CID 142182010
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
but-2-enoic acid;2-methylidenebut-3-enoic acid
CID 174401029

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid?
The IUPAC name of ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid (CID 142813071) is ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid.
What is the SMILES notation for ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid?
The canonical SMILES for ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid is C=C(/C=C\C(=C/C)[N+](=O)[O-])C(=O)O.CC.
What is the InChIKey of ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid?
The InChIKey is IHBBUMYFGZKSPR-GJJHOYHHSA-N. The full InChI is InChI=1S/C8H9NO4.C2H6/c1-3-7(9(12)13)5-4-6(2)8(10)11;1-2/h3-5H,2H2,1H3,(H,10,11);1-2H3/b5-4-,7-3+;.
What are the key properties of ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid?
ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid has a molecular weight of 213.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoic acid is sourced from PubChem (CID 142813071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).