(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate

C13H17NO5 — CID 11032833

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
SMILESCC(C)(O)C(C)(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-12(2,16)13(3,4)19-11(15)9-7-5-6-8-10(9)14(17)18/h5-8,16H,1-4H3
InChIKeyJFWWSLBKVJFOAZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.30
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate

(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate (PubChem CID 11032833) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
PubChem CID11032833
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
SMILESCC(C)(O)C(C)(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-12(2,16)13(3,4)19-11(15)9-7-5-6-8-10(9)14(17)18/h5-8,16H,1-4H3
InChIKeyJFWWSLBKVJFOAZ-UHFFFAOYSA-N
XLogP2.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
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CID 159234474
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
benzene;2-nitrobenzoic acid
CID 19891435
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
(3,5-dimethylphenyl) 2-nitrobenzoate
CID 802365

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate (CID 11032833) is (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate is CC(C)(O)C(C)(C)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate?
The InChIKey is JFWWSLBKVJFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-12(2,16)13(3,4)19-11(15)9-7-5-6-8-10(9)14(17)18/h5-8,16H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate?
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate has a molecular weight of 267.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate is sourced from PubChem (CID 11032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).