ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate

C11H17NO4 — CID 10966226

IUPACethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCCC1C(CC)[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-3-10(12(14)15)8-6-5-7-9(8)11(13)16-4-2/h7-8,10H,3-6H2,1-2H3
InChIKeyKHMRYAJCCIVOJU-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.94
Rot. Bonds5

About ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate

ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate (PubChem CID 10966226) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
PubChem CID10966226
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCCC1C(CC)[N+](=O)[O-]
InChIInChI=1S/C11H17NO4/c1-3-10(12(14)15)8-6-5-7-9(8)11(13)16-4-2/h7-8,10H,3-6H2,1-2H3
InChIKeyKHMRYAJCCIVOJU-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 68388015
ethyl (3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324167
ethyl (3R,4R,5R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324197
Ethyl 4-nitrocyclopentene-1-carboxylate
CID 121272493
Methyl 4-nitrocyclopentene-1-carboxylate
CID 121272644
dimethyl (Z)-2-[(4R)-4-methyl-5-nitropentyl]but-2-enedioate
CID 141393041
ethyl (3R,4R,5S)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 153659818
ethyl (E)-5-methylhex-2-enoate;ethyl 5-methyl-3-(nitromethyl)hexanoate;6-methyl-4-(nitromethyl)heptan-2-one
CID 158970361
bis(carbon dioxide);ethyl 2-ethyl-3-(nitromethyl)pentanoate;ethyl (Z)-2-ethylpent-2-enoate;nitromethane
CID 161341396
Ethyl 5-(1-nitroethyl)cyclopentene-1-carboxylate
CID 10889233
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370
Ethyl 6-(1-nitropropyl)cyclohexene-1-carboxylate
CID 11139264

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate?
The IUPAC name of ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate (CID 10966226) is ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate is CCOC(=O)C1=CCCC1C(CC)[N+](=O)[O-].
What is the InChIKey of ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate?
The InChIKey is KHMRYAJCCIVOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-10(12(14)15)8-6-5-7-9(8)11(13)16-4-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate?
ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 10966226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).