2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate

C14H17NO5 — CID 174993048

IUPAC2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OC(=O)C(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-8(2)10(4)13(16)20-14(17)11-7-5-6-9(3)12(11)15(18)19/h5-8,10H,1-4H3
InChIKeyUCRSNKWKSUBBLB-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.88
Rot. Bonds4

About 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate

2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate (PubChem CID 174993048) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
PubChem CID174993048
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OC(=O)C(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-8(2)10(4)13(16)20-14(17)11-7-5-6-9(3)12(11)15(18)19/h5-8,10H,1-4H3
InChIKeyUCRSNKWKSUBBLB-UHFFFAOYSA-N
XLogP2.88
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
CID 174666000
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
silver 3-methyl-2-nitrobenzoate
CID 162078770
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
CID 174851123
(4-propanoylphenyl) 3-methyl-2-nitrobenzoate
CID 7928197
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate?
The IUPAC name of 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate (CID 174993048) is 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate.
What is the SMILES notation for 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate?
The canonical SMILES for 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OC(=O)C(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate?
The InChIKey is UCRSNKWKSUBBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(2)10(4)13(16)20-14(17)11-7-5-6-9(3)12(11)15(18)19/h5-8,10H,1-4H3.
What are the key properties of 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate?
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate has a molecular weight of 279.29 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 174993048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).