ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate

C13H13NO4 — CID 6324610

IUPACethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
SMILESCCOC(=O)C12CC1/C(=N/O)c1ccccc1O2
InChIInChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11+
InChIKeyFXCTZFMSAHZQTR-SDNWHVSQSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds2

About ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate

ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate (PubChem CID 6324610) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate.

Molecular Properties

Compound Nameethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
PubChem CID6324610
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
SMILESCCOC(=O)C12CC1/C(=N/O)c1ccccc1O2
InChIInChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11+
InChIKeyFXCTZFMSAHZQTR-SDNWHVSQSA-N
XLogP1.58
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The IUPAC name of ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate (CID 6324610) is ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate.
What is the SMILES notation for ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The canonical SMILES for ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate is CCOC(=O)C12CC1/C(=N/O)c1ccccc1O2.
What is the InChIKey of ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
The InChIKey is FXCTZFMSAHZQTR-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11+.
What are the key properties of ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate?
ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate is sourced from PubChem (CID 6324610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).