[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol

C16H17NO4 — CID 61029024

IUPAC[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
SMILESCc1cc(C)cc(COc2ccc([N+](=O)[O-])cc2CO)c1
InChIInChI=1S/C16H17NO4/c1-11-5-12(2)7-13(6-11)10-21-16-4-3-15(17(19)20)8-14(16)9-18/h3-8,18H,9-10H2,1-2H3
InChIKeyZMGUQRGJIPMUDG-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.28
Rot. Bonds5

About [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol

[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol (PubChem CID 61029024) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
PubChem CID61029024
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol
SMILESCc1cc(C)cc(COc2ccc([N+](=O)[O-])cc2CO)c1
InChIInChI=1S/C16H17NO4/c1-11-5-12(2)7-13(6-11)10-21-16-4-3-15(17(19)20)8-14(16)9-18/h3-8,18H,9-10H2,1-2H3
InChIKeyZMGUQRGJIPMUDG-UHFFFAOYSA-N
XLogP3.28
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-methylphenyl)methoxy]-5-nitrophenyl]methanol
CID 43472911
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]methanol
CID 43472956
[5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]methanol
CID 54910865
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
[2-(2-fluoroethoxy)-5-nitrophenyl]methanol
CID 80695743
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
[5-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 43267995
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
[2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrophenyl]methanamine
CID 102880371

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol?
The IUPAC name of [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol (CID 61029024) is [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol.
What is the SMILES notation for [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol?
The canonical SMILES for [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol is Cc1cc(C)cc(COc2ccc([N+](=O)[O-])cc2CO)c1.
What is the InChIKey of [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol?
The InChIKey is ZMGUQRGJIPMUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-5-12(2)7-13(6-11)10-21-16-4-3-15(17(19)20)8-14(16)9-18/h3-8,18H,9-10H2,1-2H3.
What are the key properties of [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol?
[2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol has a molecular weight of 287.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethylphenyl)methoxy]-5-nitrophenyl]methanol is sourced from PubChem (CID 61029024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).