3-nitro-4-octan-2-yloxyphenol

C14H21NO4 — CID 18521100

IUPAC3-nitro-4-octan-2-yloxyphenol
SMILESCCCCCCC(C)Oc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO4/c1-3-4-5-6-7-11(2)19-14-9-8-12(16)10-13(14)15(17)18/h8-11,16H,3-7H2,1-2H3
InChIKeyLLTYFDRHRBLSBY-UHFFFAOYSA-N
MW267.32 g/mol
LogP4.04
Rot. Bonds8

About 3-nitro-4-octan-2-yloxyphenol

3-nitro-4-octan-2-yloxyphenol (PubChem CID 18521100) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-nitro-4-octan-2-yloxyphenol.

Molecular Properties

Compound Name3-nitro-4-octan-2-yloxyphenol
PubChem CID18521100
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-nitro-4-octan-2-yloxyphenol
SMILESCCCCCCC(C)Oc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO4/c1-3-4-5-6-7-11(2)19-14-9-8-12(16)10-13(14)15(17)18/h8-11,16H,3-7H2,1-2H3
InChIKeyLLTYFDRHRBLSBY-UHFFFAOYSA-N
XLogP4.04
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
2-nitro-4-octan-2-yloxyphenol
CID 22922931
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
3-(dimethylamino)-4-[(2S)-octan-2-yl]oxyphenol
CID 20588794
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
4-(heptan-2-ylamino)-3-nitrophenol
CID 43750764
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
methyl 3-hydroxy-5-nitro-6-octan-2-yloxy-1-benzothiophene-2-carboxylate
CID 57255951
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 57113201

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-octan-2-yloxyphenol?
The IUPAC name of 3-nitro-4-octan-2-yloxyphenol (CID 18521100) is 3-nitro-4-octan-2-yloxyphenol.
What is the SMILES notation for 3-nitro-4-octan-2-yloxyphenol?
The canonical SMILES for 3-nitro-4-octan-2-yloxyphenol is CCCCCCC(C)Oc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-octan-2-yloxyphenol?
The InChIKey is LLTYFDRHRBLSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-5-6-7-11(2)19-14-9-8-12(16)10-13(14)15(17)18/h8-11,16H,3-7H2,1-2H3.
What are the key properties of 3-nitro-4-octan-2-yloxyphenol?
3-nitro-4-octan-2-yloxyphenol has a molecular weight of 267.32 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-octan-2-yloxyphenol is sourced from PubChem (CID 18521100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).