3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol

C12H17NO2 — CID 91542260

IUPAC3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol
SMILESCC(O)C(C)(C)Cc1ccc(N=O)cc1
InChIInChI=1S/C12H17NO2/c1-9(14)12(2,3)8-10-4-6-11(13-15)7-5-10/h4-7,9,14H,8H2,1-3H3
InChIKeyVGGGDJCRYNHLBL-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.03
Rot. Bonds4

About 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol

3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol (PubChem CID 91542260) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol
PubChem CID91542260
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol
SMILESCC(O)C(C)(C)Cc1ccc(N=O)cc1
InChIInChI=1S/C12H17NO2/c1-9(14)12(2,3)8-10-4-6-11(13-15)7-5-10/h4-7,9,14H,8H2,1-3H3
InChIKeyVGGGDJCRYNHLBL-UHFFFAOYSA-N
XLogP3.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol (CID 91542260) is 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol is CC(O)C(C)(C)Cc1ccc(N=O)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol?
The InChIKey is VGGGDJCRYNHLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(14)12(2,3)8-10-4-6-11(13-15)7-5-10/h4-7,9,14H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol?
3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol has a molecular weight of 207.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-nitrosophenyl)butan-2-ol is sourced from PubChem (CID 91542260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).