ethyl (E)-5-ethoxy-2-nitropent-4-enoate

C9H15NO5 — CID 13218044

IUPACethyl (E)-5-ethoxy-2-nitropent-4-enoate
SMILESCCO/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-3-14-7-5-6-8(10(12)13)9(11)15-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyVOZPKUYUSWMUTK-FNORWQNLSA-N
MW217.22 g/mol
LogP1.14
Rot. Bonds7

About ethyl (E)-5-ethoxy-2-nitropent-4-enoate

ethyl (E)-5-ethoxy-2-nitropent-4-enoate (PubChem CID 13218044) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl (E)-5-ethoxy-2-nitropent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-ethoxy-2-nitropent-4-enoate
PubChem CID13218044
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl (E)-5-ethoxy-2-nitropent-4-enoate
SMILESCCO/C=C/CC(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO5/c1-3-14-7-5-6-8(10(12)13)9(11)15-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+
InChIKeyVOZPKUYUSWMUTK-FNORWQNLSA-N
XLogP1.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

4-Pentenoic acid, 2-nitro-, ethyl ester
CID 11019339
Methyl 2-nitropent-4-enoate
CID 13331828
Acetic acid, 2-(2-buten-1-yl)-2-nitro-, ethyl ester
CID 5466560
ethyl (E)-2-nitrooct-4-enoate
CID 135057063
Acetic acid, 2-(1-buten-3-yl)-2-nitro-, ethyl ester
CID 533664
4,9-Decadienoic acid, 2-nitro-, ethyl ester
CID 5466561
Ethyl 2-nitrohex-4-enoate
CID 533717
Ethyl 2-nitrodeca-4,9-dienoate
CID 533718
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
methyl (2S)-2-nitropent-4-enoate
CID 88878128
methyl (E)-2-nitrohex-4-enoate
CID 121272402
Ethyl 2-nitrohex-5-enoate
CID 121272551

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-ethoxy-2-nitropent-4-enoate?
The IUPAC name of ethyl (E)-5-ethoxy-2-nitropent-4-enoate (CID 13218044) is ethyl (E)-5-ethoxy-2-nitropent-4-enoate.
What is the SMILES notation for ethyl (E)-5-ethoxy-2-nitropent-4-enoate?
The canonical SMILES for ethyl (E)-5-ethoxy-2-nitropent-4-enoate is CCO/C=C/CC(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (E)-5-ethoxy-2-nitropent-4-enoate?
The InChIKey is VOZPKUYUSWMUTK-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-14-7-5-6-8(10(12)13)9(11)15-4-2/h5,7-8H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-5-ethoxy-2-nitropent-4-enoate?
ethyl (E)-5-ethoxy-2-nitropent-4-enoate has a molecular weight of 217.22 g/mol, XLogP of 1.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-ethoxy-2-nitropent-4-enoate is sourced from PubChem (CID 13218044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).