2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol

C16H17NO4 — CID 103844529

IUPAC2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
SMILESCc1c(COc2ccc(CCO)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c1-12-14(3-2-4-16(12)17(19)20)11-21-15-7-5-13(6-8-15)9-10-18/h2-8,18H,9-11H2,1H3
InChIKeyOMGQVSICTVZRET-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol

2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol (PubChem CID 103844529) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
PubChem CID103844529
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol
SMILESCc1c(COc2ccc(CCO)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO4/c1-12-14(3-2-4-16(12)17(19)20)11-21-15-7-5-13(6-8-15)9-10-18/h2-8,18H,9-11H2,1H3
InChIKeyOMGQVSICTVZRET-UHFFFAOYSA-N
XLogP3.02
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.02
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

1-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanamine
CID 60877871
2-[2-[(2-methyl-3-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891830
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
1-[[3-(bromomethyl)phenoxy]methyl]-2-methyl-3-nitrobenzene
CID 43509493
2-[4-(2-methyl-6-nitrophenoxy)phenyl]ethanol
CID 107709663
1-[3-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanone
CID 43509189
1-(2-fluoroethoxymethyl)-2-methyl-3-nitrobenzene
CID 15058786
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
2-(hydroxymethyl)-5-[(2-methyl-3-nitrophenyl)methoxy]pyran-4-one
CID 79871487
3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336186
3-[(2-methyl-3-nitrophenyl)methoxy]pyridine-2-carboxylic acid
CID 61380157

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol?
The IUPAC name of 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol (CID 103844529) is 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol?
The canonical SMILES for 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol is Cc1c(COc2ccc(CCO)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol?
The InChIKey is OMGQVSICTVZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12-14(3-2-4-16(12)17(19)20)11-21-15-7-5-13(6-8-15)9-10-18/h2-8,18H,9-11H2,1H3.
What are the key properties of 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol?
2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol has a molecular weight of 287.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-3-nitrophenyl)methoxy]phenyl]ethanol is sourced from PubChem (CID 103844529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).