(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol

C12H17NO3 — CID 175005852

IUPAC(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol
SMILESCC(C)(C)[C@](C)(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO3/c1-11(2,3)12(4,14)9-5-7-10(8-6-9)13(15)16/h5-8,14H,1-4H3/t12-/m1/s1
InChIKeyWJFREGRZTNFCRZ-GFCCVEGCSA-N
MW223.27 g/mol
LogP2.85
Rot. Bonds2

About (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol

(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol (PubChem CID 175005852) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol
PubChem CID175005852
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol
SMILESCC(C)(C)[C@](C)(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO3/c1-11(2,3)12(4,14)9-5-7-10(8-6-9)13(15)16/h5-8,14H,1-4H3/t12-/m1/s1
InChIKeyWJFREGRZTNFCRZ-GFCCVEGCSA-N
XLogP2.85
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol?
The IUPAC name of (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol (CID 175005852) is (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol?
The canonical SMILES for (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol is CC(C)(C)[C@](C)(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol?
The InChIKey is WJFREGRZTNFCRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO3/c1-11(2,3)12(4,14)9-5-7-10(8-6-9)13(15)16/h5-8,14H,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol?
(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol is sourced from PubChem (CID 175005852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).