ethyl (E)-2-(nitromethyl)hex-2-enoate

C9H15NO4 — CID 10559984

IUPACethyl (E)-2-(nitromethyl)hex-2-enoate
SMILESCCC/C=C(\C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-3-5-6-8(7-10(12)13)9(11)14-4-2/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyPDFBAHFIVWNIHK-SOFGYWHQSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds6

About ethyl (E)-2-(nitromethyl)hex-2-enoate

ethyl (E)-2-(nitromethyl)hex-2-enoate (PubChem CID 10559984) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl (E)-2-(nitromethyl)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(nitromethyl)hex-2-enoate
PubChem CID10559984
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl (E)-2-(nitromethyl)hex-2-enoate
SMILESCCC/C=C(\C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-3-5-6-8(7-10(12)13)9(11)14-4-2/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyPDFBAHFIVWNIHK-SOFGYWHQSA-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'}

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Related Compounds

ethyl (E)-5-nitropent-2-enoate
CID 71682701
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
ethyl (E)-2-(nitromethyl)pent-2-enoate
CID 10845263
3,7-Dimethyl-8-nitro-2,6-octadienoic acid methyl ester
CID 53981980
methyl (2E,6E)-3,7-dimethyl-8-nitroocta-2,6-dienoate
CID 88780422
(3E,7E)-3-methyl-6-nitro-5,6-dihydro-2H-oxonin-9-one
CID 144460534
ethyl (Z)-2-(nitromethyl)but-2-enoate
CID 14939263
butyl (Z)-2-(nitromethyl)but-2-enoate
CID 14939264
methyl (E)-2-(nitromethyl)oct-2-enoate
CID 16744410
ethyl (2Z)-2-ethylidene-3-nitropentanoate
CID 101511454
ethyl (Z)-6-nitrohex-2-enoate
CID 129410599
ethyl (Z)-2-(nitromethyl)pent-2-enoate
CID 177554164

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(nitromethyl)hex-2-enoate?
The IUPAC name of ethyl (E)-2-(nitromethyl)hex-2-enoate (CID 10559984) is ethyl (E)-2-(nitromethyl)hex-2-enoate.
What is the SMILES notation for ethyl (E)-2-(nitromethyl)hex-2-enoate?
The canonical SMILES for ethyl (E)-2-(nitromethyl)hex-2-enoate is CCC/C=C(\C[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(nitromethyl)hex-2-enoate?
The InChIKey is PDFBAHFIVWNIHK-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-5-6-8(7-10(12)13)9(11)14-4-2/h6H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-2-(nitromethyl)hex-2-enoate?
ethyl (E)-2-(nitromethyl)hex-2-enoate 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 (E)-2-(nitromethyl)hex-2-enoate is sourced from PubChem (CID 10559984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).