2-methyl-4-(3-methylphenoxy)-1-nitrobenzene

C14H13NO3 — CID 21071560

IUPAC2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
SMILESCc1cccc(Oc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C14H13NO3/c1-10-4-3-5-12(8-10)18-13-6-7-14(15(16)17)11(2)9-13/h3-9H,1-2H3
InChIKeyPKTIYDXFDRXCGI-UHFFFAOYSA-N
MW243.26 g/mol
LogP4.00
Rot. Bonds3

About 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene

2-methyl-4-(3-methylphenoxy)-1-nitrobenzene (PubChem CID 21071560) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
PubChem CID21071560
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
SMILESCc1cccc(Oc2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C14H13NO3/c1-10-4-3-5-12(8-10)18-13-6-7-14(15(16)17)11(2)9-13/h3-9H,1-2H3
InChIKeyPKTIYDXFDRXCGI-UHFFFAOYSA-N
XLogP4.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 54.00
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-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
CID 114057920
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-(2-bromophenoxy)-2-methyl-1-nitrobenzene
CID 20610463
4-(3-methyl-4-nitrophenoxy)pyridin-2-amine
CID 23153294
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
5-(3-methyl-4-nitrophenoxy)pyridin-3-amine
CID 104536614
6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403138
1-fluoro-3-(3-methylphenoxy)-5-nitrobenzene
CID 80752789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene?
The IUPAC name of 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene (CID 21071560) is 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene.
What is the SMILES notation for 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene?
The canonical SMILES for 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene is Cc1cccc(Oc2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene?
The InChIKey is PKTIYDXFDRXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-4-3-5-12(8-10)18-13-6-7-14(15(16)17)11(2)9-13/h3-9H,1-2H3.
What are the key properties of 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene?
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene has a molecular weight of 243.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylphenoxy)-1-nitrobenzene is sourced from PubChem (CID 21071560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).