ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate

C12H13NO4 — CID 131869021

IUPACethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate
SMILESCCOC(=O)C1CC(=NO)c2ccccc2O1
InChIInChI=1S/C12H13NO4/c1-2-16-12(14)11-7-9(13-15)8-5-3-4-6-10(8)17-11/h3-6,11,15H,2,7H2,1H3
InChIKeyXSQJLHKOGGTXQG-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.58
Rot. Bonds2

About ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate

ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate (PubChem CID 131869021) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate
PubChem CID131869021
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate
SMILESCCOC(=O)C1CC(=NO)c2ccccc2O1
InChIInChI=1S/C12H13NO4/c1-2-16-12(14)11-7-9(13-15)8-5-3-4-6-10(8)17-11/h3-6,11,15H,2,7H2,1H3
InChIKeyXSQJLHKOGGTXQG-UHFFFAOYSA-N
XLogP1.58
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
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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Related Compounds

(NZ)-N-(2-propan-2-yl-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 166853400
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
ethyl N-[(Z)-[(2S)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]carbamate
CID 8972691
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
(4Z)-4-hydroxyimino-2-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]-2,3-dihydro-1-benzoxepin-5-one
CID 172985978
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
ethyl (2S,3R)-3-cyclohexyl-4-methylidene-2,3-dihydrochromene-2-carboxylate
CID 11289590
ethyl (7Z)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 6324610
ethyl (2R)-5-chlorosulfonyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 98113436

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate?
The IUPAC name of ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate (CID 131869021) is ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate is CCOC(=O)C1CC(=NO)c2ccccc2O1.
What is the InChIKey of ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate?
The InChIKey is XSQJLHKOGGTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-12(14)11-7-9(13-15)8-5-3-4-6-10(8)17-11/h3-6,11,15H,2,7H2,1H3.
What are the key properties of ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate?
ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate has a molecular weight of 235.24 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 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate is sourced from PubChem (CID 131869021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).