2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol

C11H16N2O6 — CID 107849465

IUPAC2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
SMILESCOc1ccc([N+](=O)[O-])c(NC(CO)(CO)CO)c1
InChIInChI=1S/C11H16N2O6/c1-19-8-2-3-10(13(17)18)9(4-8)12-11(5-14,6-15)7-16/h2-4,12,14-16H,5-7H2,1H3
InChIKeyYOFLWNVDFLCJSD-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.27
Rot. Bonds7

About 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol

2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol (PubChem CID 107849465) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
PubChem CID107849465
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
SMILESCOc1ccc([N+](=O)[O-])c(NC(CO)(CO)CO)c1
InChIInChI=1S/C11H16N2O6/c1-19-8-2-3-10(13(17)18)9(4-8)12-11(5-14,6-15)7-16/h2-4,12,14-16H,5-7H2,1H3
InChIKeyYOFLWNVDFLCJSD-UHFFFAOYSA-N
XLogP-0.27
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
N-(5-methoxy-2-nitrophenyl)piperidin-1-amine
CID 83026142
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-cyano-N-(5-methoxy-2-nitrophenyl)acetamide
CID 168520140

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol (CID 107849465) is 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol is COc1ccc([N+](=O)[O-])c(NC(CO)(CO)CO)c1.
What is the InChIKey of 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol?
The InChIKey is YOFLWNVDFLCJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-19-8-2-3-10(13(17)18)9(4-8)12-11(5-14,6-15)7-16/h2-4,12,14-16H,5-7H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol?
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol has a molecular weight of 272.26 g/mol, XLogP of -0.27, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 107849465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).