ethyl 2-methylidene-4-nitropentanoate

C8H13NO4 — CID 10797665

IUPACethyl 2-methylidene-4-nitropentanoate
SMILESC=C(CC(C)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-13-8(10)6(2)5-7(3)9(11)12/h7H,2,4-5H2,1,3H3
InChIKeyRHWGLYBAXVJPMS-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-methylidene-4-nitropentanoate

ethyl 2-methylidene-4-nitropentanoate (PubChem CID 10797665) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 2-methylidene-4-nitropentanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-nitropentanoate
PubChem CID10797665
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-methylidene-4-nitropentanoate
SMILESC=C(CC(C)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-13-8(10)6(2)5-7(3)9(11)12/h7H,2,4-5H2,1,3H3
InChIKeyRHWGLYBAXVJPMS-UHFFFAOYSA-N
XLogP1.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-nitropentanoate?
The IUPAC name of ethyl 2-methylidene-4-nitropentanoate (CID 10797665) is ethyl 2-methylidene-4-nitropentanoate.
What is the SMILES notation for ethyl 2-methylidene-4-nitropentanoate?
The canonical SMILES for ethyl 2-methylidene-4-nitropentanoate is C=C(CC(C)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-4-nitropentanoate?
The InChIKey is RHWGLYBAXVJPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-8(10)6(2)5-7(3)9(11)12/h7H,2,4-5H2,1,3H3.
What are the key properties of ethyl 2-methylidene-4-nitropentanoate?
ethyl 2-methylidene-4-nitropentanoate has a molecular weight of 187.19 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-nitropentanoate is sourced from PubChem (CID 10797665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).