(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol

C11H15NO3 — CID 101455721

IUPAC(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
SMILESCc1ccc([C@@H](O)[C@H](C)[N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H15NO3/c1-7-4-5-10(8(2)6-7)11(13)9(3)12(14)15/h4-6,9,11,13H,1-3H3/t9-,11-/m0/s1
InChIKeyHSWWLCVQFCVVCN-ONGXEEELSA-N
MW209.24 g/mol
LogP2.00
Rot. Bonds3

About (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol

(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol (PubChem CID 101455721) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
PubChem CID101455721
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol
SMILESCc1ccc([C@@H](O)[C@H](C)[N+](=O)[O-])c(C)c1
InChIInChI=1S/C11H15NO3/c1-7-4-5-10(8(2)6-7)11(13)9(3)12(14)15/h4-6,9,11,13H,1-3H3/t9-,11-/m0/s1
InChIKeyHSWWLCVQFCVVCN-ONGXEEELSA-N
XLogP2.00
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.00
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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Related Compounds

1-(2,4-dimethylphenyl)-3-ethylpentane-1,2-diol
CID 103459685
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
1-(2,4-dimethylphenyl)pentane-1,2-diol
CID 103454853
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
1-(2,4-dimethylphenyl)-2-(2-methylpropylamino)propan-1-ol
CID 82313439
1-(2,4-dimethylphenyl)-2-methoxy-3-methylbutan-1-ol
CID 116711931
ethyl 3-(2,4-dimethylphenyl)-2-formamido-3-hydroxypropanoate
CID 66206133
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
1-(2,4-dimethylphenyl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313434
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
2-amino-1-(2,4-dimethylphenyl)ethanol;hydrochloride
CID 137346924

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol?
The IUPAC name of (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol (CID 101455721) is (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol.
What is the SMILES notation for (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol?
The canonical SMILES for (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol is Cc1ccc([C@@H](O)[C@H](C)[N+](=O)[O-])c(C)c1.
What is the InChIKey of (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol?
The InChIKey is HSWWLCVQFCVVCN-ONGXEEELSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7-4-5-10(8(2)6-7)11(13)9(3)12(14)15/h4-6,9,11,13H,1-3H3/t9-,11-/m0/s1.
What are the key properties of (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol?
(1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol has a molecular weight of 209.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2,4-dimethylphenyl)-2-nitropropan-1-ol is sourced from PubChem (CID 101455721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).