1,3-dinitrobenzene;3-methoxyphenol

C13H12N2O6 — CID 174564755

IUPAC1,3-dinitrobenzene;3-methoxyphenol
SMILESCOc1cccc(O)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H8O2.C6H4N2O4/c1-9-7-4-2-3-6(8)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-5,8H,1H3;1-4H
InChIKeyATOKWGLMCHKZCQ-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.90
Rot. Bonds3

About 1,3-dinitrobenzene;3-methoxyphenol

1,3-dinitrobenzene;3-methoxyphenol (PubChem CID 174564755) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1,3-dinitrobenzene;3-methoxyphenol.

Molecular Properties

Compound Name1,3-dinitrobenzene;3-methoxyphenol
PubChem CID174564755
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name1,3-dinitrobenzene;3-methoxyphenol
SMILESCOc1cccc(O)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H8O2.C6H4N2O4/c1-9-7-4-2-3-6(8)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-5,8H,1H3;1-4H
InChIKeyATOKWGLMCHKZCQ-UHFFFAOYSA-N
XLogP2.90
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
ethane;3-methoxyphenol
CID 142018283
sodium 3-methoxyphenol
CID 19079440
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
3-bromophenol;1,3-dinitrobenzene
CID 174334115
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
CID 174322695
CID 174322695
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrobenzene;3-methoxyphenol?
The IUPAC name of 1,3-dinitrobenzene;3-methoxyphenol (CID 174564755) is 1,3-dinitrobenzene;3-methoxyphenol.
What is the SMILES notation for 1,3-dinitrobenzene;3-methoxyphenol?
The canonical SMILES for 1,3-dinitrobenzene;3-methoxyphenol is COc1cccc(O)c1.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,3-dinitrobenzene;3-methoxyphenol?
The InChIKey is ATOKWGLMCHKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C6H4N2O4/c1-9-7-4-2-3-6(8)5-7;9-7(10)5-2-1-3-6(4-5)8(11)12/h2-5,8H,1H3;1-4H.
What are the key properties of 1,3-dinitrobenzene;3-methoxyphenol?
1,3-dinitrobenzene;3-methoxyphenol has a molecular weight of 292.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrobenzene;3-methoxyphenol is sourced from PubChem (CID 174564755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).