(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol

C10H14N2O4 — CID 96908585

IUPAC(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
SMILESO=[N+]([O-])c1cccc(CNC[C@@H](O)CO)c1
InChIInChI=1S/C10H14N2O4/c13-7-10(14)6-11-5-8-2-1-3-9(4-8)12(15)16/h1-4,10-11,13-14H,5-7H2/t10-/m1/s1
InChIKeyCMOIVBJVAVTHME-SNVBAGLBSA-N
MW226.23 g/mol
LogP0.04
Rot. Bonds6

About (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol

(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol (PubChem CID 96908585) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
PubChem CID96908585
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
SMILESO=[N+]([O-])c1cccc(CNC[C@@H](O)CO)c1
InChIInChI=1S/C10H14N2O4/c13-7-10(14)6-11-5-8-2-1-3-9(4-8)12(15)16/h1-4,10-11,13-14H,5-7H2/t10-/m1/s1
InChIKeyCMOIVBJVAVTHME-SNVBAGLBSA-N
XLogP0.04
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chlorophenyl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 62505763
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
2-methyl-3-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 63965278
3,3,3-trifluoro-2-[[(3-nitrophenyl)methylamino]methyl]propanenitrile
CID 103367236
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol
CID 139486922
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol
CID 174283058
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol?
The IUPAC name of (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol (CID 96908585) is (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol is O=[N+]([O-])c1cccc(CNC[C@@H](O)CO)c1.
What is the InChIKey of (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol?
The InChIKey is CMOIVBJVAVTHME-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14N2O4/c13-7-10(14)6-11-5-8-2-1-3-9(4-8)12(15)16/h1-4,10-11,13-14H,5-7H2/t10-/m1/s1.
What are the key properties of (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol?
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol has a molecular weight of 226.23 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 96908585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).