ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate

C14H15NO6 — CID 142101225

IUPACethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
SMILESCCOC(=O)C[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1C
InChIInChI=1S/C14H15NO6/c1-3-20-13(16)7-12-8(2)14(17)10-6-9(15(18)19)4-5-11(10)21-12/h4-6,8,12H,3,7H2,1-2H3/t8?,12-/m1/s1
InChIKeyLRKCEFYJPRPGSP-LESKNEHBSA-N
MW293.28 g/mol
LogP2.13
Rot. Bonds4

About ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate

ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate (PubChem CID 142101225) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
PubChem CID142101225
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Nameethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
SMILESCCOC(=O)C[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1C
InChIInChI=1S/C14H15NO6/c1-3-20-13(16)7-12-8(2)14(17)10-6-9(15(18)19)4-5-11(10)21-12/h4-6,8,12H,3,7H2,1-2H3/t8?,12-/m1/s1
InChIKeyLRKCEFYJPRPGSP-LESKNEHBSA-N
XLogP2.13
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
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ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate (CID 142101225) is ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate is CCOC(=O)C[C@H]1Oc2ccc([N+](=O)[O-])cc2C(=O)C1C.
What is the InChIKey of ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate?
The InChIKey is LRKCEFYJPRPGSP-LESKNEHBSA-N. The full InChI is InChI=1S/C14H15NO6/c1-3-20-13(16)7-12-8(2)14(17)10-6-9(15(18)19)4-5-11(10)21-12/h4-6,8,12H,3,7H2,1-2H3/t8?,12-/m1/s1.
What are the key properties of ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate?
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate has a molecular weight of 293.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate is sourced from PubChem (CID 142101225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).