ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate

C14H13NO7 — CID 734975

IUPACethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
SMILESCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO7/c1-3-20-14(17)7-21-12-6-11-9(5-10(12)15(18)19)8(2)4-13(16)22-11/h4-6H,3,7H2,1-2H3
InChIKeyHKSFDBGEYPQOBL-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.95
Rot. Bonds5

About ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate

ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate (PubChem CID 734975) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
PubChem CID734975
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Nameethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate
SMILESCCOC(=O)COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO7/c1-3-20-14(17)7-21-12-6-11-9(5-10(12)15(18)19)8(2)4-13(16)22-11/h4-6H,3,7H2,1-2H3
InChIKeyHKSFDBGEYPQOBL-UHFFFAOYSA-N
XLogP1.95
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-Hydroxy-4-methyl-8-nitrocoumarin
CID 5376327
4-Methyl-7-(4-nitro-2-(trifluoromethyl)phenoxy)-2H-chromen-2-one
CID 1323001
7-(2,4-dinitrophenoxy)-4-methyl-2H-chromen-2-one
CID 3121201
7-Hydroxy-4-methyl-6-nitrocoumarin
CID 5385113
7-(2,4-dinitrophenoxy)-2H-chromen-2-one
CID 1908550
4-Methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 894515
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035
isopropyl {[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
CID 1308580
7-[(2-methoxy-5-nitrobenzyl)oxy]-4-phenyl-2H-chromen-2-one
CID 1337626
ethyl 2-((4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl)oxy)propanoate
CID 2867696
methyl 2-{[4-(3-nitrophenyl)-2-oxo-2H-chromen-7-yl]oxy}propanoate
CID 2937595
7-[(3,5-Dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 10642881

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate (CID 734975) is ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate is CCOC(=O)COc1cc2oc(=O)cc(C)c2cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
The InChIKey is HKSFDBGEYPQOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7/c1-3-20-14(17)7-21-12-6-11-9(5-10(12)15(18)19)8(2)4-13(16)22-11/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate?
ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate has a molecular weight of 307.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-6-nitro-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 734975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).