3-(5-amino-4-methyl-2-nitrophenoxy)phenol

C13H12N2O4 — CID 118873681

IUPAC3-(5-amino-4-methyl-2-nitrophenoxy)phenol
SMILESCc1cc([N+](=O)[O-])c(Oc2cccc(O)c2)cc1N
InChIInChI=1S/C13H12N2O4/c1-8-5-12(15(17)18)13(7-11(8)14)19-10-4-2-3-9(16)6-10/h2-7,16H,14H2,1H3
InChIKeyTVUBJZJZEULNOO-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.98
Rot. Bonds3

About 3-(5-amino-4-methyl-2-nitrophenoxy)phenol

3-(5-amino-4-methyl-2-nitrophenoxy)phenol (PubChem CID 118873681) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(5-amino-4-methyl-2-nitrophenoxy)phenol.

Molecular Properties

Compound Name3-(5-amino-4-methyl-2-nitrophenoxy)phenol
PubChem CID118873681
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-(5-amino-4-methyl-2-nitrophenoxy)phenol
SMILESCc1cc([N+](=O)[O-])c(Oc2cccc(O)c2)cc1N
InChIInChI=1S/C13H12N2O4/c1-8-5-12(15(17)18)13(7-11(8)14)19-10-4-2-3-9(16)6-10/h2-7,16H,14H2,1H3
InChIKeyTVUBJZJZEULNOO-UHFFFAOYSA-N
XLogP2.98
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)oxy]phenol
CID 60870483
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
CID 103594291
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
3-(4-nitro-3-propan-2-yloxyphenoxy)phenol
CID 83003295
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]phenol
CID 106750050
5-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662448
1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
CID 23434361
3-(4-nitro-3-propoxyphenoxy)phenol
CID 63670518
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-methyl-2-nitrophenoxy)phenol?
The IUPAC name of 3-(5-amino-4-methyl-2-nitrophenoxy)phenol (CID 118873681) is 3-(5-amino-4-methyl-2-nitrophenoxy)phenol.
What is the SMILES notation for 3-(5-amino-4-methyl-2-nitrophenoxy)phenol?
The canonical SMILES for 3-(5-amino-4-methyl-2-nitrophenoxy)phenol is Cc1cc([N+](=O)[O-])c(Oc2cccc(O)c2)cc1N.
What is the InChIKey of 3-(5-amino-4-methyl-2-nitrophenoxy)phenol?
The InChIKey is TVUBJZJZEULNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-5-12(15(17)18)13(7-11(8)14)19-10-4-2-3-9(16)6-10/h2-7,16H,14H2,1H3.
What are the key properties of 3-(5-amino-4-methyl-2-nitrophenoxy)phenol?
3-(5-amino-4-methyl-2-nitrophenoxy)phenol has a molecular weight of 260.25 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-methyl-2-nitrophenoxy)phenol is sourced from PubChem (CID 118873681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).