propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate

C12H13NO7 — CID 21458955

IUPACpropan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
SMILESCOc1cc(C(=O)C(=O)OC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H13NO7/c1-6(2)20-12(16)10(14)7-4-8(13(17)18)11(15)9(5-7)19-3/h4-6,15H,1-3H3
InChIKeyAQVGWZJTJXYSED-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.44
Rot. Bonds5

About propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate

propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate (PubChem CID 21458955) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
PubChem CID21458955
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Namepropan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
SMILESCOc1cc(C(=O)C(=O)OC(C)C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H13NO7/c1-6(2)20-12(16)10(14)7-4-8(13(17)18)11(15)9(5-7)19-3/h4-6,15H,1-3H3
InChIKeyAQVGWZJTJXYSED-UHFFFAOYSA-N
XLogP1.44
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
(4-hydroxy-3-methoxy-5-nitrophenyl)-(2-methylphenyl)methanone
CID 21458993
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
CID 90913770
(4-hydroxy-3-methoxy-5-nitrophenyl)-(4-methylphenyl)methanone;(4-hydroxy-3-methoxyphenyl)-(4-methylphenyl)methanone
CID 158639636
2-(4-hydroxy-3-methoxy-5-nitrobenzoyl)benzonitrile
CID 21459123
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate?
The IUPAC name of propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate (CID 21458955) is propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate is COc1cc(C(=O)C(=O)OC(C)C)cc([N+](=O)[O-])c1O.
What is the InChIKey of propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate?
The InChIKey is AQVGWZJTJXYSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-6(2)20-12(16)10(14)7-4-8(13(17)18)11(15)9(5-7)19-3/h4-6,15H,1-3H3.
What are the key properties of propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate?
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate has a molecular weight of 283.24 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate is sourced from PubChem (CID 21458955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).