(2S)-3,3-dimethyl-1-nitrobutan-2-ol

C6H13NO3 — CID 11205842

IUPAC(2S)-3,3-dimethyl-1-nitrobutan-2-ol
SMILESCC(C)(C)[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-6(2,3)5(8)4-7(9)10/h5,8H,4H2,1-3H3/t5-/m1/s1
InChIKeyPOPUCNRCMDNMTD-RXMQYKEDSA-N
MW147.17 g/mol
LogP0.67
Rot. Bonds2

About (2S)-3,3-dimethyl-1-nitrobutan-2-ol

(2S)-3,3-dimethyl-1-nitrobutan-2-ol (PubChem CID 11205842) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-1-nitrobutan-2-ol.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-1-nitrobutan-2-ol
PubChem CID11205842
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(2S)-3,3-dimethyl-1-nitrobutan-2-ol
SMILESCC(C)(C)[C@H](O)C[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-6(2,3)5(8)4-7(9)10/h5,8H,4H2,1-3H3/t5-/m1/s1
InChIKeyPOPUCNRCMDNMTD-RXMQYKEDSA-N
XLogP0.67
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 50.67
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-1-nitrobutan-2-ol?
The IUPAC name of (2S)-3,3-dimethyl-1-nitrobutan-2-ol (CID 11205842) is (2S)-3,3-dimethyl-1-nitrobutan-2-ol.
What is the SMILES notation for (2S)-3,3-dimethyl-1-nitrobutan-2-ol?
The canonical SMILES for (2S)-3,3-dimethyl-1-nitrobutan-2-ol is CC(C)(C)[C@H](O)C[N+](=O)[O-].
What is the InChIKey of (2S)-3,3-dimethyl-1-nitrobutan-2-ol?
The InChIKey is POPUCNRCMDNMTD-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H13NO3/c1-6(2,3)5(8)4-7(9)10/h5,8H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-1-nitrobutan-2-ol?
(2S)-3,3-dimethyl-1-nitrobutan-2-ol has a molecular weight of 147.17 g/mol, XLogP of 0.67, 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-1-nitrobutan-2-ol is sourced from PubChem (CID 11205842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).