ethyl 2-methylidene-4-nitrononanoate

C12H21NO4 — CID 15496755

IUPACethyl 2-methylidene-4-nitrononanoate
SMILESC=C(CC(CCCCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-4-6-7-8-11(13(15)16)9-10(3)12(14)17-5-2/h11H,3-9H2,1-2H3
InChIKeyMMZIIDVOAPIEFC-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.72
Rot. Bonds9

About ethyl 2-methylidene-4-nitrononanoate

ethyl 2-methylidene-4-nitrononanoate (PubChem CID 15496755) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitrononanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitrononanoate
PubChem CID15496755
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl 2-methylidene-4-nitrononanoate
SMILESC=C(CC(CCCCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H21NO4/c1-4-6-7-8-11(13(15)16)9-10(3)12(14)17-5-2/h11H,3-9H2,1-2H3
InChIKeyMMZIIDVOAPIEFC-UHFFFAOYSA-N
XLogP2.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.72
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

Ethyl 2-methylidene-4-nitropentanoate
CID 10797665
Ethyl 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
Ethyl 4-(cyclohexen-1-yl)-4-nitrobutanoate
CID 12673950
Ethyl 2-methylidene-4-nitroheptanoate
CID 15496756
1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
CID 15496757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitrononanoate?
The IUPAC name of ethyl 2-methylidene-4-nitrononanoate (CID 15496755) is ethyl 2-methylidene-4-nitrononanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitrononanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitrononanoate is C=C(CC(CCCCC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitrononanoate?
The InChIKey is MMZIIDVOAPIEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-6-7-8-11(13(15)16)9-10(3)12(14)17-5-2/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-methylidene-4-nitrononanoate?
ethyl 2-methylidene-4-nitrononanoate has a molecular weight of 243.30 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitrononanoate is sourced from PubChem (CID 15496755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).