1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene

C17H19NO3 — CID 78906355

IUPAC1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19NO3/c1-12(2)15-8-7-13(3)17(10-15)21-11-14-5-4-6-16(9-14)18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyKTUVCPDOHGMWOH-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.61
Rot. Bonds5

About 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene

1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene (PubChem CID 78906355) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
PubChem CID78906355
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19NO3/c1-12(2)15-8-7-13(3)17(10-15)21-11-14-5-4-6-16(9-14)18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyKTUVCPDOHGMWOH-UHFFFAOYSA-N
XLogP4.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7926068
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
CID 23657937
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
(1S)-1-[4-fluoro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 78934193
(1R)-1-[5-chloro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 63364333
methane;1-methyl-3-propan-2-ylbenzene;1-nitro-4-[(4-propan-2-ylphenoxy)methyl]benzene
CID 158098146
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene?
The IUPAC name of 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene (CID 78906355) is 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene?
The canonical SMILES for 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene is Cc1ccc(C(C)C)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene?
The InChIKey is KTUVCPDOHGMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(2)15-8-7-13(3)17(10-15)21-11-14-5-4-6-16(9-14)18(19)20/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene?
1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene has a molecular weight of 285.34 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(3-nitrophenyl)methoxy]-4-propan-2-ylbenzene is sourced from PubChem (CID 78906355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).