ethyl 2-methylidene-4-nitroheptanoate

C10H17NO4 — CID 15496756

IUPACethyl 2-methylidene-4-nitroheptanoate
SMILESC=C(CC(CCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C10H17NO4/c1-4-6-9(11(13)14)7-8(3)10(12)15-5-2/h9H,3-7H2,1-2H3
InChIKeyOBPHJJYQSALXRW-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.94
Rot. Bonds7

About ethyl 2-methylidene-4-nitroheptanoate

ethyl 2-methylidene-4-nitroheptanoate (PubChem CID 15496756) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitroheptanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitroheptanoate
PubChem CID15496756
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 2-methylidene-4-nitroheptanoate
SMILESC=C(CC(CCC)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C10H17NO4/c1-4-6-9(11(13)14)7-8(3)10(12)15-5-2/h9H,3-7H2,1-2H3
InChIKeyOBPHJJYQSALXRW-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.94
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'}

Analyze ethyl 2-methylidene-4-nitroheptanoate 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 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
Ethyl 4-nitrocyclopentene-1-carboxylate
CID 121272493
Ethyl 2-methylidene-4-nitrooctanoate
CID 10561388
Ethyl 2-methylidene-4-nitrohexanoate
CID 10821939
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
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
1-O-ethyl 9-O-methyl 2-methylidene-4-nitrononanedioate
CID 15496757
Ethyl 9-hydroxy-2-methylidene-4-nitrononanoate
CID 15496758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitroheptanoate?
The IUPAC name of ethyl 2-methylidene-4-nitroheptanoate (CID 15496756) is ethyl 2-methylidene-4-nitroheptanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitroheptanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitroheptanoate is C=C(CC(CCC)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitroheptanoate?
The InChIKey is OBPHJJYQSALXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-6-9(11(13)14)7-8(3)10(12)15-5-2/h9H,3-7H2,1-2H3.
What are the key properties of ethyl 2-methylidene-4-nitroheptanoate?
ethyl 2-methylidene-4-nitroheptanoate has a molecular weight of 215.25 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitroheptanoate is sourced from PubChem (CID 15496756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).