(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol

C10H13NO4 — CID 46854012

IUPAC(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
SMILESC[C@@H](CO)[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4/c1-7(6-12)10(13)8-3-2-4-9(5-8)11(14)15/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m0/s1
InChIKeyWERBRWILELUBTA-OIBJUYFYSA-N
MW211.22 g/mol
LogP1.26
Rot. Bonds4

About (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol

(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol (PubChem CID 46854012) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
PubChem CID46854012
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
SMILESC[C@@H](CO)[C@@H](O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4/c1-7(6-12)10(13)8-3-2-4-9(5-8)11(14)15/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m0/s1
InChIKeyWERBRWILELUBTA-OIBJUYFYSA-N
XLogP1.26
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
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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Related Compounds

4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
CID 122229243
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(1S,2R)-2-(2-chloroethoxy)-1-(3-nitrophenyl)propane-1,3-diol
CID 102192421
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol (CID 46854012) is (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol is C[C@@H](CO)[C@@H](O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol?
The InChIKey is WERBRWILELUBTA-OIBJUYFYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(6-12)10(13)8-3-2-4-9(5-8)11(14)15/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m0/s1.
What are the key properties of (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol?
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol has a molecular weight of 211.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 46854012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).