methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate

C13H15NO5 — CID 18946766

IUPACmethyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate
SMILESCCC(=O)Cc1cc(C)cc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-4-10(15)7-9-5-8(2)6-11(13(16)19-3)12(9)14(17)18/h5-6H,4,7H2,1-3H3
InChIKeyDYPGFTSNTJWFKN-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.21
Rot. Bonds5

About methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate

methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate (PubChem CID 18946766) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate
PubChem CID18946766
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate
SMILESCCC(=O)Cc1cc(C)cc(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO5/c1-4-10(15)7-9-5-8(2)6-11(13(16)19-3)12(9)14(17)18/h5-6H,4,7H2,1-3H3
InChIKeyDYPGFTSNTJWFKN-UHFFFAOYSA-N
XLogP2.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508
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CID 23452882
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
methyl 3-ethyl-2-methoxy-5-methylbenzoate
CID 20687255
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
methyl 5-cyano-3-(hydroxymethyl)-2-nitrobenzoate
CID 134647579
methyl 3-(bromomethyl)-5-cyano-2-nitrobenzoate
CID 134645992
methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate?
The IUPAC name of methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate (CID 18946766) is methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate.
What is the SMILES notation for methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate?
The canonical SMILES for methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate is CCC(=O)Cc1cc(C)cc(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate?
The InChIKey is DYPGFTSNTJWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-4-10(15)7-9-5-8(2)6-11(13(16)19-3)12(9)14(17)18/h5-6H,4,7H2,1-3H3.
What are the key properties of methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate?
methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate has a molecular weight of 265.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-nitro-3-(2-oxobutyl)benzoate is sourced from PubChem (CID 18946766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).