methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate

C13H15NO4 — CID 142688065

IUPACmethyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=NO)CC(C)(C)O2
InChIInChI=1S/C13H15NO4/c1-13(2)7-10(14-16)9-6-8(12(15)17-3)4-5-11(9)18-13/h4-6,16H,7H2,1-3H3
InChIKeyWKMLTKHXIJFYKF-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.21
Rot. Bonds1

About methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate

methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate (PubChem CID 142688065) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
PubChem CID142688065
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=NO)CC(C)(C)O2
InChIInChI=1S/C13H15NO4/c1-13(2)7-10(14-16)9-6-8(12(15)17-3)4-5-11(9)18-13/h4-6,16H,7H2,1-3H3
InChIKeyWKMLTKHXIJFYKF-UHFFFAOYSA-N
XLogP2.21
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.21
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

(NE)-N-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)hydroxylamine
CID 52985857
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
methyl 6-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566406
methyl 5-chloro-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 58566507
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484
methyl 2,2-dimethyl-4-(2,4,5-trifluorophenyl)chromene-6-carboxylate
CID 58406737
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate?
The IUPAC name of methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate (CID 142688065) is methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate.
What is the SMILES notation for methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate?
The canonical SMILES for methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate is COC(=O)c1ccc2c(c1)C(=NO)CC(C)(C)O2.
What is the InChIKey of methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate?
The InChIKey is WKMLTKHXIJFYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2)7-10(14-16)9-6-8(12(15)17-3)4-5-11(9)18-13/h4-6,16H,7H2,1-3H3.
What are the key properties of methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate?
methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxyimino-2,2-dimethyl-3H-chromene-6-carboxylate is sourced from PubChem (CID 142688065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).