ethyl 2-nitro-2-prop-2-enylpent-4-enoate

C10H15NO4 — CID 10899955

IUPACethyl 2-nitro-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-4-7-10(8-5-2,11(13)14)9(12)15-6-3/h4-5H,1-2,6-8H2,3H3
InChIKeyLTTPOCBHKUZPEY-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.72
Rot. Bonds7

About ethyl 2-nitro-2-prop-2-enylpent-4-enoate

ethyl 2-nitro-2-prop-2-enylpent-4-enoate (PubChem CID 10899955) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-nitro-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-nitro-2-prop-2-enylpent-4-enoate
PubChem CID10899955
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-nitro-2-prop-2-enylpent-4-enoate
SMILESC=CCC(CC=C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H15NO4/c1-4-7-10(8-5-2,11(13)14)9(12)15-6-3/h4-5H,1-2,6-8H2,3H3
InChIKeyLTTPOCBHKUZPEY-UHFFFAOYSA-N
XLogP1.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

Butyl 2,4-dimethyl-2-nitro-4-pentenoate
CID 14066597
Ethyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 24778114
(R)-tert-Butyl 2-methyl-2-nitropent-4-enoate
CID 10512855
Acetic acid, 2-(1-buten-3-yl)-2-nitro-, ethyl ester
CID 533664
Ethyl 2-nitro-2-octa-2,7-dienyldeca-4,9-dienoate
CID 154211399
Ethyl 2-nitro-2-prop-2-enylpenta-3,4-dienoate
CID 171479150
ethyl (2R)-2-methyl-2-nitropent-4-enoate
CID 10702731
4-Pentenoic acid, 2-methyl-2-nitro-, 1,1-dimethylethyl ester, (S)-
CID 10846339
Ethyl 2,2-dinitropent-4-enoate
CID 71389813
ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate
CID 71608285
Methyl 1-nitrocyclopent-3-ene-1-carboxylate
CID 101837584
methyl (2R)-2-methyl-2-nitropent-4-enoate
CID 102447074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-prop-2-enylpent-4-enoate?
The IUPAC name of ethyl 2-nitro-2-prop-2-enylpent-4-enoate (CID 10899955) is ethyl 2-nitro-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for ethyl 2-nitro-2-prop-2-enylpent-4-enoate?
The canonical SMILES for ethyl 2-nitro-2-prop-2-enylpent-4-enoate is C=CCC(CC=C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-prop-2-enylpent-4-enoate?
The InChIKey is LTTPOCBHKUZPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4-7-10(8-5-2,11(13)14)9(12)15-6-3/h4-5H,1-2,6-8H2,3H3.
What are the key properties of ethyl 2-nitro-2-prop-2-enylpent-4-enoate?
ethyl 2-nitro-2-prop-2-enylpent-4-enoate has a molecular weight of 213.23 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 10899955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).