ethyl (Z)-2-nitronon-6-enoate

C11H19NO4 — CID 134994690

IUPACethyl (Z)-2-nitronon-6-enoate
SMILESCC/C=C\CCCC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-3-5-6-7-8-9-10(12(14)15)11(13)16-4-2/h5-6,10H,3-4,7-9H2,1-2H3/b6-5-
InChIKeyIEJMLXBUUDKVCY-WAYWQWQTSA-N
MW229.28 g/mol
LogP2.33
Rot. Bonds8

About ethyl (Z)-2-nitronon-6-enoate

ethyl (Z)-2-nitronon-6-enoate (PubChem CID 134994690) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (Z)-2-nitronon-6-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-nitronon-6-enoate
PubChem CID134994690
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl (Z)-2-nitronon-6-enoate
SMILESCC/C=C\CCCC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-3-5-6-7-8-9-10(12(14)15)11(13)16-4-2/h5-6,10H,3-4,7-9H2,1-2H3/b6-5-
InChIKeyIEJMLXBUUDKVCY-WAYWQWQTSA-N
XLogP2.33
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
dimethyl (E)-6-nitronon-3-enedioate
CID 11379909
Ethyl 2-nitrohept-6-enoate
CID 134994738
ethyl (3R)-3-ethenyl-2-nitrohexanoate
CID 135055231
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
Ethyl 2-nitrohex-4-enoate
CID 533717
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
Ethyl 2-nitrosooctadec-9-enoate
CID 54086288
Ethyl 2-cyclopent-2-en-1-yl-2-nitroacetate
CID 57782394
(6E,9E,12E)-2-nitrooctadeca-6,9,12-trienoic acid
CID 87379584
(6E,9E,12E,15E)-2-nitrooctadeca-6,9,12,15-tetraenoic acid
CID 87379673

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-nitronon-6-enoate?
The IUPAC name of ethyl (Z)-2-nitronon-6-enoate (CID 134994690) is ethyl (Z)-2-nitronon-6-enoate.
What is the SMILES notation for ethyl (Z)-2-nitronon-6-enoate?
The canonical SMILES for ethyl (Z)-2-nitronon-6-enoate is CC/C=C\CCCC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-2-nitronon-6-enoate?
The InChIKey is IEJMLXBUUDKVCY-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-5-6-7-8-9-10(12(14)15)11(13)16-4-2/h5-6,10H,3-4,7-9H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-2-nitronon-6-enoate?
ethyl (Z)-2-nitronon-6-enoate has a molecular weight of 229.28 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-nitronon-6-enoate is sourced from PubChem (CID 134994690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).