ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate

C11H17NO4 — CID 144977448

IUPACethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate
SMILESC=C/C=C(C(=C/C)\C(=O)OC)/[N+](=O)[O-].CC
InChIInChI=1S/C9H11NO4.C2H6/c1-4-6-8(10(12)13)7(5-2)9(11)14-3;1-2/h4-6H,1H2,2-3H3;1-2H3/b7-5+,8-6+;
InChIKeyUBTJMZUGNPFEPV-PUFOULASSA-N
MW227.26 g/mol
LogP2.48
Rot. Bonds4

About ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate

ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate (PubChem CID 144977448) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate.

Molecular Properties

Compound Nameethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate
PubChem CID144977448
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate
SMILESC=C/C=C(C(=C/C)\C(=O)OC)/[N+](=O)[O-].CC
InChIInChI=1S/C9H11NO4.C2H6/c1-4-6-8(10(12)13)7(5-2)9(11)14-3;1-2/h4-6H,1H2,2-3H3;1-2H3/b7-5+,8-6+;
InChIKeyUBTJMZUGNPFEPV-PUFOULASSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
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CID 143031734
methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
CID 143293851
Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 152508607
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
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CID 167079863
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Magnesium;ethyl 3-nitrobenzene-4-ide-1-carboxylate;chloride
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Methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
CID 59695266

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate?
The IUPAC name of ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate (CID 144977448) is ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate.
What is the SMILES notation for ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate?
The canonical SMILES for ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate is C=C/C=C(C(=C/C)\C(=O)OC)/[N+](=O)[O-].CC.
What is the InChIKey of ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate?
The InChIKey is UBTJMZUGNPFEPV-PUFOULASSA-N. The full InChI is InChI=1S/C9H11NO4.C2H6/c1-4-6-8(10(12)13)7(5-2)9(11)14-3;1-2/h4-6H,1H2,2-3H3;1-2H3/b7-5+,8-6+;.
What are the key properties of ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate?
ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate has a molecular weight of 227.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E,3E)-2-ethylidene-3-nitrohexa-3,5-dienoate is sourced from PubChem (CID 144977448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).