2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate

C13H14INO5 — CID 174666000

IUPAC2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
SMILESCC(C)C(C)C(=O)OC(=O)c1cccc(I)c1[N+](=O)[O-]
InChIInChI=1S/C13H14INO5/c1-7(2)8(3)12(16)20-13(17)9-5-4-6-10(14)11(9)15(18)19/h4-8H,1-3H3
InChIKeyDCAVZQRYHSTXIO-UHFFFAOYSA-N
MW391.16 g/mol
LogP3.17
Rot. Bonds4

About 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate

2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate (PubChem CID 174666000) has the molecular formula C13H14INO5 and a molecular weight of 391.16 g/mol. Its IUPAC name is 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate.

Molecular Properties

Compound Name2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
PubChem CID174666000
Molecular FormulaC13H14INO5
Molecular Weight391.16 g/mol
Exact Mass390.99
IUPAC Name2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
SMILESCC(C)C(C)C(=O)OC(=O)c1cccc(I)c1[N+](=O)[O-]
InChIInChI=1S/C13H14INO5/c1-7(2)8(3)12(16)20-13(17)9-5-4-6-10(14)11(9)15(18)19/h4-8H,1-3H3
InChIKeyDCAVZQRYHSTXIO-UHFFFAOYSA-N
XLogP3.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.16
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methyl-2-nitrobenzoate
CID 174993048
2,3-dimethylbutanoyl 2-fluoro-4-nitrobenzoate
CID 174851123
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
CID 175608542
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
(3,3-dimethyl-2-methylidenebutanoyl) 3-bromo-2-nitrobenzoate
CID 174628028
1-bromo-3-iodo-2-nitrobenzene
CID 66891034
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
(3,3-dimethyl-2-methylidenebutanoyl) 3-fluoro-2-nitrobenzoate
CID 174937189

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate?
The IUPAC name of 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate (CID 174666000) is 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate.
What is the SMILES notation for 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate?
The canonical SMILES for 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate is CC(C)C(C)C(=O)OC(=O)c1cccc(I)c1[N+](=O)[O-].
What is the InChIKey of 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate?
The InChIKey is DCAVZQRYHSTXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO5/c1-7(2)8(3)12(16)20-13(17)9-5-4-6-10(14)11(9)15(18)19/h4-8H,1-3H3.
What are the key properties of 2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate?
2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate has a molecular weight of 391.16 g/mol, XLogP of 3.17, 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-iodo-2-nitrobenzoate is sourced from PubChem (CID 174666000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).