[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate

C17H12N2O8 — CID 118967919

IUPAC[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
SMILESCC(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O8/c1-10(15(20)11-2-6-13(7-3-11)18(23)24)16(21)27-17(22)12-4-8-14(9-5-12)19(25)26/h2-10H,1H3
InChIKeyQBTHFRIDCRTNSW-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.71
Rot. Bonds6

About [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate

[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate (PubChem CID 118967919) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
PubChem CID118967919
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
SMILESCC(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O8/c1-10(15(20)11-2-6-13(7-3-11)18(23)24)16(21)27-17(22)12-4-8-14(9-5-12)19(25)26/h2-10H,1H3
InChIKeyQBTHFRIDCRTNSW-UHFFFAOYSA-N
XLogP2.71
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
butan-2-yl 4-nitrobenzoate
CID 591695
2-oxobutyl 4-nitrobenzoate
CID 121296257
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
pentan-3-yl 4-nitrobenzoate
CID 91720901
acetyloxymethyl 4-nitrobenzoate
CID 141015778
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate?
The IUPAC name of [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate (CID 118967919) is [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate.
What is the SMILES notation for [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate?
The canonical SMILES for [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate is CC(C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate?
The InChIKey is QBTHFRIDCRTNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8/c1-10(15(20)11-2-6-13(7-3-11)18(23)24)16(21)27-17(22)12-4-8-14(9-5-12)19(25)26/h2-10H,1H3.
What are the key properties of [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate?
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate has a molecular weight of 372.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate is sourced from PubChem (CID 118967919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).