4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol

C12H17NO5 — CID 135375254

IUPAC4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
SMILESCOCC(CCO)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5/c1-17-8-9(5-6-14)11-7-10(18-2)3-4-12(11)13(15)16/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyZSYRXHBLHVZVLU-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.72
Rot. Bonds7

About 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol

4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol (PubChem CID 135375254) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
PubChem CID135375254
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
SMILESCOCC(CCO)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO5/c1-17-8-9(5-6-14)11-7-10(18-2)3-4-12(11)13(15)16/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyZSYRXHBLHVZVLU-UHFFFAOYSA-N
XLogP1.72
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
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-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
3-bromo-1-(5-methoxy-2-nitrophenyl)propane-1,2-diol
CID 171861137
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
methyl 3-(dimethylamino)-2-(5-methoxy-2-nitrophenyl)propanoate
CID 10924000
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-(5-methoxy-2-nitrophenyl)pent-4-ynenitrile
CID 15179574
ethane;5-methoxy-2-nitrophenol
CID 143133372
2-methoxy-1-(5-methoxy-2-nitrophenyl)ethanone
CID 21275738
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol?
The IUPAC name of 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol (CID 135375254) is 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol.
What is the SMILES notation for 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol?
The canonical SMILES for 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol is COCC(CCO)c1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol?
The InChIKey is ZSYRXHBLHVZVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-8-9(5-6-14)11-7-10(18-2)3-4-12(11)13(15)16/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol?
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol has a molecular weight of 255.27 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol is sourced from PubChem (CID 135375254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).