4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol

C14H12N2O7 — CID 57107290

IUPAC4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
SMILESCc1cc(Oc2cc(C)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H12N2O7/c1-7-3-9(5-11(13(7)17)15(19)20)23-10-4-8(2)14(18)12(6-10)16(21)22/h3-6,17-18H,1-2H3
InChIKeyHTTGQYHUPJXVQE-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.32
Rot. Bonds4

About 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol

4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol (PubChem CID 57107290) has the molecular formula C14H12N2O7 and a molecular weight of 320.26 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol.

Molecular Properties

Compound Name4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
PubChem CID57107290
Molecular FormulaC14H12N2O7
Molecular Weight320.26 g/mol
Exact Mass320.06
IUPAC Name4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol
SMILESCc1cc(Oc2cc(C)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H12N2O7/c1-7-3-9(5-11(13(7)17)15(19)20)23-10-4-8(2)14(18)12(6-10)16(21)22/h3-6,17-18H,1-2H3
InChIKeyHTTGQYHUPJXVQE-UHFFFAOYSA-N
XLogP3.32
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
4-(methoxymethyl)-2-methyl-6-nitrophenol
CID 131500221
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
4-cyclopropyl-2-methyl-6-nitrophenol
CID 12892535
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
4-(azetidin-3-yl)-2-methyl-6-nitrophenol
CID 171408476
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2,6-diamino-4-methoxyphenol;4-methoxy-2,6-dinitrophenol
CID 159513130
2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
2-chloro-3,4-dimethyl-6-nitrophenol
CID 10821959
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol?
The IUPAC name of 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol (CID 57107290) is 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol.
What is the SMILES notation for 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol?
The canonical SMILES for 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol is Cc1cc(Oc2cc(C)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol?
The InChIKey is HTTGQYHUPJXVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7/c1-7-3-9(5-11(13(7)17)15(19)20)23-10-4-8(2)14(18)12(6-10)16(21)22/h3-6,17-18H,1-2H3.
What are the key properties of 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol?
4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol has a molecular weight of 320.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methyl-5-nitrophenoxy)-2-methyl-6-nitrophenol is sourced from PubChem (CID 57107290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).