1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol

C10H13NO6 — CID 170818557

IUPAC1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
SMILESCOc1cc([N+](=O)[O-])ccc1C(O)C(O)CO
InChIInChI=1S/C10H13NO6/c1-17-9-4-6(11(15)16)2-3-7(9)10(14)8(13)5-12/h2-4,8,10,12-14H,5H2,1H3
InChIKeyYMQTUOZTIBEUHY-UHFFFAOYSA-N
MW243.21 g/mol
LogP-0.01
Rot. Bonds5

About 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol

1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol (PubChem CID 170818557) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
PubChem CID170818557
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
SMILESCOc1cc([N+](=O)[O-])ccc1C(O)C(O)CO
InChIInChI=1S/C10H13NO6/c1-17-9-4-6(11(15)16)2-3-7(9)10(14)8(13)5-12/h2-4,8,10,12-14H,5H2,1H3
InChIKeyYMQTUOZTIBEUHY-UHFFFAOYSA-N
XLogP-0.01
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
ethane;2-methoxy-4-nitrophenol
CID 91188946
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
methyl 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-nitrobenzoate
CID 170820838
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol (CID 170818557) is 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol is COc1cc([N+](=O)[O-])ccc1C(O)C(O)CO.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol?
The InChIKey is YMQTUOZTIBEUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-17-9-4-6(11(15)16)2-3-7(9)10(14)8(13)5-12/h2-4,8,10,12-14H,5H2,1H3.
What are the key properties of 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol?
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol has a molecular weight of 243.21 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol is sourced from PubChem (CID 170818557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).