4-methyl-2-nitro-1-octoxybenzene

C15H23NO3 — CID 11708750

IUPAC4-methyl-2-nitro-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO3/c1-3-4-5-6-7-8-11-19-15-10-9-13(2)12-14(15)16(17)18/h9-10,12H,3-8,11H2,1-2H3
InChIKeyXHLMMQOEYDVVBF-UHFFFAOYSA-N
MW265.35 g/mol
LogP4.64
Rot. Bonds9

About 4-methyl-2-nitro-1-octoxybenzene

4-methyl-2-nitro-1-octoxybenzene (PubChem CID 11708750) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-methyl-2-nitro-1-octoxybenzene.

Molecular Properties

Compound Name4-methyl-2-nitro-1-octoxybenzene
PubChem CID11708750
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-methyl-2-nitro-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO3/c1-3-4-5-6-7-8-11-19-15-10-9-13(2)12-14(15)16(17)18/h9-10,12H,3-8,11H2,1-2H3
InChIKeyXHLMMQOEYDVVBF-UHFFFAOYSA-N
XLogP4.64
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
N-tert-butyl-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2296570
4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
CID 19375116
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)butan-1-amine
CID 2299609
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
N'-hydroxy-5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 109374785

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-1-octoxybenzene?
The IUPAC name of 4-methyl-2-nitro-1-octoxybenzene (CID 11708750) is 4-methyl-2-nitro-1-octoxybenzene.
What is the SMILES notation for 4-methyl-2-nitro-1-octoxybenzene?
The canonical SMILES for 4-methyl-2-nitro-1-octoxybenzene is CCCCCCCCOc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-nitro-1-octoxybenzene?
The InChIKey is XHLMMQOEYDVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-4-5-6-7-8-11-19-15-10-9-13(2)12-14(15)16(17)18/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 4-methyl-2-nitro-1-octoxybenzene?
4-methyl-2-nitro-1-octoxybenzene has a molecular weight of 265.35 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-1-octoxybenzene is sourced from PubChem (CID 11708750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).