3-methyl-6-nitro-2,4-di(propan-2-yl)phenol

C13H19NO3 — CID 23403382

IUPAC3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
SMILESCc1c(C(C)C)cc([N+](=O)[O-])c(O)c1C(C)C
InChIInChI=1S/C13H19NO3/c1-7(2)10-6-11(14(16)17)13(15)12(8(3)4)9(10)5/h6-8,15H,1-5H3
InChIKeyWSAGGCKSHFGAHD-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.86
Rot. Bonds3

About 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol

3-methyl-6-nitro-2,4-di(propan-2-yl)phenol (PubChem CID 23403382) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol.

Molecular Properties

Compound Name3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
PubChem CID23403382
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
SMILESCc1c(C(C)C)cc([N+](=O)[O-])c(O)c1C(C)C
InChIInChI=1S/C13H19NO3/c1-7(2)10-6-11(14(16)17)13(15)12(8(3)4)9(10)5/h6-8,15H,1-5H3
InChIKeyWSAGGCKSHFGAHD-UHFFFAOYSA-N
XLogP3.86
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
6-[(1R)-1-amino-2-hydroxyethyl]-2,3-dimethyl-4-nitrophenol
CID 66515001
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
CID 131360385
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
4-bromo-2-(1-hydroxyethyl)-6-nitrophenol
CID 69261586
2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol
CID 158208835
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol?
The IUPAC name of 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol (CID 23403382) is 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol.
What is the SMILES notation for 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol?
The canonical SMILES for 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol is Cc1c(C(C)C)cc([N+](=O)[O-])c(O)c1C(C)C.
What is the InChIKey of 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol?
The InChIKey is WSAGGCKSHFGAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7(2)10-6-11(14(16)17)13(15)12(8(3)4)9(10)5/h6-8,15H,1-5H3.
What are the key properties of 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol?
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol has a molecular weight of 237.30 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-2,4-di(propan-2-yl)phenol is sourced from PubChem (CID 23403382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).