4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene

C16H17NO3 — CID 766292

IUPAC4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO3/c1-11(2)15-9-4-12(3)10-16(15)20-14-7-5-13(6-8-14)17(18)19/h4-11H,1-3H3
InChIKeyIXRWJPOSOJACHZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.82
Rot. Bonds4

About 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene

4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene (PubChem CID 766292) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene.

Molecular Properties

Compound Name4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene
PubChem CID766292
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H17NO3/c1-11(2)15-9-4-12(3)10-16(15)20-14-7-5-13(6-8-14)17(18)19/h4-11H,1-3H3
InChIKeyIXRWJPOSOJACHZ-UHFFFAOYSA-N
XLogP4.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.82
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

2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017
1,4-dimethyl-2-(4-nitrophenoxy)benzene
CID 22164458
4-(5-methyl-2-propan-2-ylphenoxy)benzaldehyde
CID 22685102
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
2-amino-5-(5-methyl-2-propan-2-ylphenoxy)benzamide
CID 61311722
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]ethanamine
CID 61031257
2,4-dichloro-1,3-dimethyl-5-(4-nitrophenoxy)benzene
CID 2797579
2-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-5-nitrobenzenesulfonamide
CID 2944751
N-(2-chloro-5-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133160860
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
1,3-dichloro-5-methyl-2-(4-nitrophenoxy)benzene
CID 57435289

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene?
The IUPAC name of 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene (CID 766292) is 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene.
What is the SMILES notation for 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene?
The canonical SMILES for 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene is Cc1ccc(C(C)C)c(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene?
The InChIKey is IXRWJPOSOJACHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(2)15-9-4-12(3)10-16(15)20-14-7-5-13(6-8-14)17(18)19/h4-11H,1-3H3.
What are the key properties of 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene?
4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene has a molecular weight of 271.32 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4-nitrophenoxy)-1-propan-2-ylbenzene is sourced from PubChem (CID 766292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).