ethyl 7-nitrocyclooct-4-yne-1-carboxylate

C11H15NO4 — CID 121272475

IUPACethyl 7-nitrocyclooct-4-yne-1-carboxylate
SMILESCCOC(=O)C1CCC#CCC([N+](=O)[O-])C1
InChIInChI=1S/C11H15NO4/c1-2-16-11(13)9-6-4-3-5-7-10(8-9)12(14)15/h9-10H,2,4,6-8H2,1H3
InChIKeyUFTXHYMMTYCMBF-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.39
Rot. Bonds3

About ethyl 7-nitrocyclooct-4-yne-1-carboxylate

ethyl 7-nitrocyclooct-4-yne-1-carboxylate (PubChem CID 121272475) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 7-nitrocyclooct-4-yne-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitrocyclooct-4-yne-1-carboxylate
PubChem CID121272475
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 7-nitrocyclooct-4-yne-1-carboxylate
SMILESCCOC(=O)C1CCC#CCC([N+](=O)[O-])C1
InChIInChI=1S/C11H15NO4/c1-2-16-11(13)9-6-4-3-5-7-10(8-9)12(14)15/h9-10H,2,4,6-8H2,1H3
InChIKeyUFTXHYMMTYCMBF-UHFFFAOYSA-N
XLogP1.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitrocyclooct-4-yne-1-carboxylate?
The IUPAC name of ethyl 7-nitrocyclooct-4-yne-1-carboxylate (CID 121272475) is ethyl 7-nitrocyclooct-4-yne-1-carboxylate.
What is the SMILES notation for ethyl 7-nitrocyclooct-4-yne-1-carboxylate?
The canonical SMILES for ethyl 7-nitrocyclooct-4-yne-1-carboxylate is CCOC(=O)C1CCC#CCC([N+](=O)[O-])C1.
What is the InChIKey of ethyl 7-nitrocyclooct-4-yne-1-carboxylate?
The InChIKey is UFTXHYMMTYCMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-11(13)9-6-4-3-5-7-10(8-9)12(14)15/h9-10H,2,4,6-8H2,1H3.
What are the key properties of ethyl 7-nitrocyclooct-4-yne-1-carboxylate?
ethyl 7-nitrocyclooct-4-yne-1-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitrocyclooct-4-yne-1-carboxylate is sourced from PubChem (CID 121272475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).