1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol

C11H15NO6 — CID 171873010

IUPAC1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
SMILESCOc1ccc(C(O)C(O)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO6/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3
InChIKeyAUZXXWHTOVKPEM-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.38
Rot. Bonds6

About 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol

1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol (PubChem CID 171873010) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
PubChem CID171873010
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
SMILESCOc1ccc(C(O)C(O)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15NO6/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3
InChIKeyAUZXXWHTOVKPEM-UHFFFAOYSA-N
XLogP0.38
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.38
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

ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol
CID 87274541
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
CID 135375254
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol (CID 171873010) is 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol is COc1ccc(C(O)C(O)CCO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol?
The InChIKey is AUZXXWHTOVKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-18-7-2-3-8(9(6-7)12(16)17)11(15)10(14)4-5-13/h2-3,6,10-11,13-15H,4-5H2,1H3.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol?
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol has a molecular weight of 257.24 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171873010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).