2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol

C20H19N3O9 — CID 161096092

IUPAC2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c(O)c1.Cc1cccc([N+](=O)[O-])c1O.O=[N+]([O-])c1ccccc1O
InChIInChI=1S/2C7H7NO3.C6H5NO3/c1-5-2-3-6(8(10)11)7(9)4-5;1-5-3-2-4-6(7(5)9)8(10)11;8-6-4-2-1-3-5(6)7(9)10/h2*2-4,9H,1H3;1-4,8H
InChIKeyUHUTWLXJNGTGNA-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.52
Rot. Bonds3

About 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol

2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol (PubChem CID 161096092) has the molecular formula C20H19N3O9 and a molecular weight of 445.38 g/mol. Its IUPAC name is 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol.

Molecular Properties

Compound Name2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol
PubChem CID161096092
Molecular FormulaC20H19N3O9
Molecular Weight445.38 g/mol
Exact Mass445.11
IUPAC Name2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol
SMILESCc1ccc([N+](=O)[O-])c(O)c1.Cc1cccc([N+](=O)[O-])c1O.O=[N+]([O-])c1ccccc1O
InChIInChI=1S/2C7H7NO3.C6H5NO3/c1-5-2-3-6(8(10)11)7(9)4-5;1-5-3-2-4-6(7(5)9)8(10)11;8-6-4-2-1-3-5(6)7(9)10/h2*2-4,9H,1H3;1-4,8H
InChIKeyUHUTWLXJNGTGNA-UHFFFAOYSA-N
XLogP4.52
TPSA190.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

methanol;2-nitrophenol
CID 157303764
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CID 174745512
6-methyl-2,3-dinitrophenol
CID 14768193
1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol
CID 141452014
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
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2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296
1,6-dimethylnaphthalene;2,4,6-trinitrophenol
CID 71334987
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol?
The IUPAC name of 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol (CID 161096092) is 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol.
What is the SMILES notation for 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol?
The canonical SMILES for 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol is Cc1ccc([N+](=O)[O-])c(O)c1.Cc1cccc([N+](=O)[O-])c1O.O=[N+]([O-])c1ccccc1O.
What is the InChIKey of 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol?
The InChIKey is UHUTWLXJNGTGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO3.C6H5NO3/c1-5-2-3-6(8(10)11)7(9)4-5;1-5-3-2-4-6(7(5)9)8(10)11;8-6-4-2-1-3-5(6)7(9)10/h2*2-4,9H,1H3;1-4,8H.
What are the key properties of 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol?
2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol has a molecular weight of 445.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol is sourced from PubChem (CID 161096092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).