ethyl 2-methylidene-4-nitrohexanoate

C9H15NO4 — CID 10821939

IUPACethyl 2-methylidene-4-nitrohexanoate
SMILESC=C(CC(CC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-4-8(10(12)13)6-7(3)9(11)14-5-2/h8H,3-6H2,1-2H3
InChIKeyWLISGSVXKBZBBY-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-methylidene-4-nitrohexanoate

ethyl 2-methylidene-4-nitrohexanoate (PubChem CID 10821939) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitrohexanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitrohexanoate
PubChem CID10821939
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 2-methylidene-4-nitrohexanoate
SMILESC=C(CC(CC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-4-8(10(12)13)6-7(3)9(11)14-5-2/h8H,3-6H2,1-2H3
InChIKeyWLISGSVXKBZBBY-UHFFFAOYSA-N
XLogP1.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.55
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'}

Analyze ethyl 2-methylidene-4-nitrohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-methylidene-4-nitropentanoate
CID 10797665
Ethyl 2-methylidene-4-nitrotridecanoate
CID 15496759
Ethyl 4-methyl-2-methylidene-4-nitropentanoate
CID 10584220
6-Prop-2-enoyloxyhexyl 4-nitropentanoate
CID 20775228
Ethyl 4-nitrocyclopentene-1-carboxylate
CID 121272493
Methyl 4-nitrocyclopentene-1-carboxylate
CID 121272644
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrotetradec-13-enoate
CID 11162716
1-O-ethyl 15-O-methyl 2-methylidene-4-nitropentadecanedioate
CID 11383148
Ethyl 2-methylidene-4-nitrononanoate
CID 15496755
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-nitrohexanoate?
The IUPAC name of ethyl 2-methylidene-4-nitrohexanoate (CID 10821939) is ethyl 2-methylidene-4-nitrohexanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitrohexanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitrohexanoate is C=C(CC(CC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitrohexanoate?
The InChIKey is WLISGSVXKBZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-8(10(12)13)6-7(3)9(11)14-5-2/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-methylidene-4-nitrohexanoate?
ethyl 2-methylidene-4-nitrohexanoate has a molecular weight of 201.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitrohexanoate is sourced from PubChem (CID 10821939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).