(1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol

C10H13NO4 — CID 102139518

IUPAC(1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol
SMILESCOc1cccc([C@@H](O)[C@H](C)[N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4/c1-7(11(13)14)10(12)8-4-3-5-9(6-8)15-2/h3-7,10,12H,1-2H3/t7-,10-/m0/s1
InChIKeyRJLBARYQURHXMB-XVKPBYJWSA-N
MW211.22 g/mol
LogP1.39
Rot. Bonds4

About (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol

(1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol (PubChem CID 102139518) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol
PubChem CID102139518
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol
SMILESCOc1cccc([C@@H](O)[C@H](C)[N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4/c1-7(11(13)14)10(12)8-4-3-5-9(6-8)15-2/h3-7,10,12H,1-2H3/t7-,10-/m0/s1
InChIKeyRJLBARYQURHXMB-XVKPBYJWSA-N
XLogP1.39
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.39
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'}

Analyze (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol?
The IUPAC name of (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol (CID 102139518) is (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol.
What is the SMILES notation for (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol?
The canonical SMILES for (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol is COc1cccc([C@@H](O)[C@H](C)[N+](=O)[O-])c1.
What is the InChIKey of (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol?
The InChIKey is RJLBARYQURHXMB-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(11(13)14)10(12)8-4-3-5-9(6-8)15-2/h3-7,10,12H,1-2H3/t7-,10-/m0/s1.
What are the key properties of (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol?
(1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol has a molecular weight of 211.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3-methoxyphenyl)-2-nitropropan-1-ol is sourced from PubChem (CID 102139518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).