(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol

C12H17NO4 — CID 139311755

IUPAC(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
SMILESCC(C)C[C@H](O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO4/c1-9(2)7-11(14)8-17-12-5-3-10(4-6-12)13(15)16/h3-6,9,11,14H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyMYGGCSKDSKQYGU-NSHDSACASA-N
MW239.27 g/mol
LogP2.38
Rot. Bonds6

About (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol

(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol (PubChem CID 139311755) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol.

Molecular Properties

Compound Name(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
PubChem CID139311755
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
SMILESCC(C)C[C@H](O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO4/c1-9(2)7-11(14)8-17-12-5-3-10(4-6-12)13(15)16/h3-6,9,11,14H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyMYGGCSKDSKQYGU-NSHDSACASA-N
XLogP2.38
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol?
The IUPAC name of (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol (CID 139311755) is (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol.
What is the SMILES notation for (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol?
The canonical SMILES for (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol is CC(C)C[C@H](O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol?
The InChIKey is MYGGCSKDSKQYGU-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(2)7-11(14)8-17-12-5-3-10(4-6-12)13(15)16/h3-6,9,11,14H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol?
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol has a molecular weight of 239.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol is sourced from PubChem (CID 139311755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).