ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate

C9H15NO3 — CID 10976188

IUPACethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC/C1=N\O
InChIInChI=1S/C9H15NO3/c1-3-13-8(11)9(2)6-4-5-7(9)10-12/h12H,3-6H2,1-2H3/b10-7+
InChIKeyIFQAXKSZTWZNOH-JXMROGBWSA-N
MW185.22 g/mol
LogP1.57
Rot. Bonds2

About ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate

ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate (PubChem CID 10976188) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate
PubChem CID10976188
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC/C1=N\O
InChIInChI=1S/C9H15NO3/c1-3-13-8(11)9(2)6-4-5-7(9)10-12/h12H,3-6H2,1-2H3/b10-7+
InChIKeyIFQAXKSZTWZNOH-JXMROGBWSA-N
XLogP1.57
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate (CID 10976188) is ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate is CCOC(=O)C1(C)CCC/C1=N\O.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate?
The InChIKey is IFQAXKSZTWZNOH-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-13-8(11)9(2)6-4-5-7(9)10-12/h12H,3-6H2,1-2H3/b10-7+.
What are the key properties of ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate?
ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-1-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 10976188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).