1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol

C14H21NO5 — CID 83008622

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
SMILESCOc1cc(CC(O)CC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H21NO5/c1-9(2)5-11(16)6-10-7-13(19-3)14(20-4)8-12(10)15(17)18/h7-9,11,16H,5-6H2,1-4H3
InChIKeyCNWGQGIYKLDTKW-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.56
Rot. Bonds7

About 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol

1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol (PubChem CID 83008622) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
PubChem CID83008622
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
SMILESCOc1cc(CC(O)CC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C14H21NO5/c1-9(2)5-11(16)6-10-7-13(19-3)14(20-4)8-12(10)15(17)18/h7-9,11,16H,5-6H2,1-4H3
InChIKeyCNWGQGIYKLDTKW-UHFFFAOYSA-N
XLogP2.56
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.56
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-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
1-(4,5-dimethoxy-2-nitrophenyl)-N-methylbutan-2-amine
CID 83007872
5-(2-aminopropyl)-2-methoxy-4-nitrophenol
CID 170864461
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
(4,5-dimethoxy-2-nitrophenyl)methoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 70979475

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol (CID 83008622) is 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol is COc1cc(CC(O)CC(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol?
The InChIKey is CNWGQGIYKLDTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-9(2)5-11(16)6-10-7-13(19-3)14(20-4)8-12(10)15(17)18/h7-9,11,16H,5-6H2,1-4H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol?
1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol has a molecular weight of 283.32 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 83008622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).