4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one

C15H15NO6 — CID 54682627

IUPAC4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C15H15NO6/c1-9-7-13(17)14(15(18)22-9)12(8-16(19)20)10-3-5-11(21-2)6-4-10/h3-7,12,17H,8H2,1-2H3
InChIKeyYWIVZSYBWRUIHR-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.07
Rot. Bonds5

About 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one

4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one (PubChem CID 54682627) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
PubChem CID54682627
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C15H15NO6/c1-9-7-13(17)14(15(18)22-9)12(8-16(19)20)10-3-5-11(21-2)6-4-10/h3-7,12,17H,8H2,1-2H3
InChIKeyYWIVZSYBWRUIHR-UHFFFAOYSA-N
XLogP2.07
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
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

3-[(1S)-1-(2,4-dichlorophenyl)-2-nitroethyl]-4-hydroxy-6-methylpyran-2-one
CID 54704924
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
CID 102319739
N-(4-chlorophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 91973446
2-methoxy-5-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]furan
CID 101445862
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one
CID 122372555
4-[1-(4-methoxyphenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 4114494
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
5-methoxy-3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102154292
4-hydroxy-6-methyl-3-(1-phenylethyl)pyran-2-one
CID 54720674
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one (CID 54682627) is 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one is COc1ccc(C(C[N+](=O)[O-])c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one?
The InChIKey is YWIVZSYBWRUIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-9-7-13(17)14(15(18)22-9)12(8-16(19)20)10-3-5-11(21-2)6-4-10/h3-7,12,17H,8H2,1-2H3.
What are the key properties of 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one?
4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one has a molecular weight of 305.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one is sourced from PubChem (CID 54682627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).