methyl (2E,4E)-7-nitrohepta-2,4-dienoate

C8H11NO4 — CID 101032281

IUPACmethyl (2E,4E)-7-nitrohepta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CC[N+](=O)[O-]
InChIInChI=1S/C8H11NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h2-4,6H,5,7H2,1H3/b3-2+,6-4+
InChIKeyYOVSFQPTZNDEBS-WJPDYIDTSA-N
MW185.18 g/mol
LogP0.94
Rot. Bonds5

About methyl (2E,4E)-7-nitrohepta-2,4-dienoate

methyl (2E,4E)-7-nitrohepta-2,4-dienoate (PubChem CID 101032281) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl (2E,4E)-7-nitrohepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-7-nitrohepta-2,4-dienoate
PubChem CID101032281
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl (2E,4E)-7-nitrohepta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CC[N+](=O)[O-]
InChIInChI=1S/C8H11NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h2-4,6H,5,7H2,1H3/b3-2+,6-4+
InChIKeyYOVSFQPTZNDEBS-WJPDYIDTSA-N
XLogP0.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.94
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

ethyl (E)-5-nitropent-2-enoate
CID 71682701
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
Ethyl 6-nitrosorbate
CID 129805808
Ethyl 7-nitrohept-2-enoate
CID 123297317
methyl (2E,4Z)-2-methyl-6-nitrohexa-2,4-dienoate
CID 134481234
methyl (2E,4Z,5Z)-4-(1-nitropropylidene)octa-2,5-dienoate
CID 137504507
methyl (2E,5Z,6Z)-5-ethylideneocta-2,6-dienoate;nitromethane
CID 141832544
methyl (2E,4E,6E,8Z)-4-methyl-6-nitrodeca-2,4,6,8-tetraenoate
CID 142285581
methyl (2E,5Z,7Z)-7-chloro-8-nitrodeca-2,5,7,9-tetraenoate
CID 143424442
[(2Z,4E)-4-(nitromethyl)hexa-2,4-dienyl] acetate
CID 154662579
methyl (E)-5-nitrosopent-2-enoate
CID 163651489

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-7-nitrohepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-7-nitrohepta-2,4-dienoate (CID 101032281) is methyl (2E,4E)-7-nitrohepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-7-nitrohepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-7-nitrohepta-2,4-dienoate is COC(=O)/C=C/C=C/CC[N+](=O)[O-].
What is the InChIKey of methyl (2E,4E)-7-nitrohepta-2,4-dienoate?
The InChIKey is YOVSFQPTZNDEBS-WJPDYIDTSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(10)6-4-2-3-5-7-9(11)12/h2-4,6H,5,7H2,1H3/b3-2+,6-4+.
What are the key properties of methyl (2E,4E)-7-nitrohepta-2,4-dienoate?
methyl (2E,4E)-7-nitrohepta-2,4-dienoate has a molecular weight of 185.18 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-7-nitrohepta-2,4-dienoate is sourced from PubChem (CID 101032281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).