methyl (2E)-8-nitronona-2,8-dienoate

C10H15NO4 — CID 10656215

IUPACmethyl (2E)-8-nitronona-2,8-dienoate
SMILESC=C(CCCC/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-9(11(13)14)7-5-3-4-6-8-10(12)15-2/h6,8H,1,3-5,7H2,2H3/b8-6+
InChIKeyPEIAFLSDWRRXCP-SOFGYWHQSA-N
MW213.23 g/mol
LogP2.07
Rot. Bonds7

About methyl (2E)-8-nitronona-2,8-dienoate

methyl (2E)-8-nitronona-2,8-dienoate (PubChem CID 10656215) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (2E)-8-nitronona-2,8-dienoate.

Molecular Properties

Compound Namemethyl (2E)-8-nitronona-2,8-dienoate
PubChem CID10656215
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (2E)-8-nitronona-2,8-dienoate
SMILESC=C(CCCC/C=C/C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-9(11(13)14)7-5-3-4-6-8-10(12)15-2/h6,8H,1,3-5,7H2,2H3/b8-6+
InChIKeyPEIAFLSDWRRXCP-SOFGYWHQSA-N
XLogP2.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
ethyl (Z)-3-nitrohept-2-enoate
CID 134893615
methyl (2Z)-8-nitronona-2,8-dienoate
CID 10751077
methyl (2E)-7-nitroocta-2,7-dienoate
CID 10774368
ethyl (Z)-3-nitrooct-2-enoate
CID 11160219
methyl (2E,5Z,11E)-12-nitrotrideca-2,5,11-trienoate
CID 101156708
methyl (2Z,6Z,12E)-13-nitrotetradeca-2,6,12-trienoate
CID 101262435

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-8-nitronona-2,8-dienoate?
The IUPAC name of methyl (2E)-8-nitronona-2,8-dienoate (CID 10656215) is methyl (2E)-8-nitronona-2,8-dienoate.
What is the SMILES notation for methyl (2E)-8-nitronona-2,8-dienoate?
The canonical SMILES for methyl (2E)-8-nitronona-2,8-dienoate is C=C(CCCC/C=C/C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (2E)-8-nitronona-2,8-dienoate?
The InChIKey is PEIAFLSDWRRXCP-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H15NO4/c1-9(11(13)14)7-5-3-4-6-8-10(12)15-2/h6,8H,1,3-5,7H2,2H3/b8-6+.
What are the key properties of methyl (2E)-8-nitronona-2,8-dienoate?
methyl (2E)-8-nitronona-2,8-dienoate has a molecular weight of 213.23 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-8-nitronona-2,8-dienoate is sourced from PubChem (CID 10656215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).