2-methylphenol;nitromethane

C8H11NO3 — CID 91443337

IUPAC2-methylphenol;nitromethane
SMILESC[N+](=O)[O-].Cc1ccccc1O
InChIInChI=1S/C7H8O.CH3NO2/c1-6-4-2-3-5-7(6)8;1-2(3)4/h2-5,8H,1H3;1H3
InChIKeyLPBOWXPZXCKBNX-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.59
Rot. Bonds

About 2-methylphenol;nitromethane

2-methylphenol;nitromethane (PubChem CID 91443337) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methylphenol;nitromethane.

Molecular Properties

Compound Name2-methylphenol;nitromethane
PubChem CID91443337
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-methylphenol;nitromethane
SMILESC[N+](=O)[O-].Cc1ccccc1O
InChIInChI=1S/C7H8O.CH3NO2/c1-6-4-2-3-5-7(6)8;1-2(3)4/h2-5,8H,1H3;1H3
InChIKeyLPBOWXPZXCKBNX-UHFFFAOYSA-N
XLogP1.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.59
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

ethane;2-methylphenol
CID 54326461
zinc 2-methylphenol
CID 10374903
hydrazine;2-methylphenol
CID 174667823
methanamine;2-methylphenol
CID 19359053
cyclohexane;2-methylphenol
CID 70504255
bicyclo[2.2.0]hexane;2-methylphenol
CID 70270584
hydroperoxymethane;2-methylphenol
CID 87131667
1,2-dichlorobenzene;2-methylphenol
CID 159780398
2,3-dimethylphenol;bis(2-methylphenol)
CID 67655814
ethanol;bis(2-methylphenol);titanium
CID 22238726
2-methylphenol;2H-triazole
CID 161448699
benzoic acid;2-methylphenol
CID 163780186

Frequently Asked Questions

What is the IUPAC name of 2-methylphenol;nitromethane?
The IUPAC name of 2-methylphenol;nitromethane (CID 91443337) is 2-methylphenol;nitromethane.
What is the SMILES notation for 2-methylphenol;nitromethane?
The canonical SMILES for 2-methylphenol;nitromethane is C[N+](=O)[O-].Cc1ccccc1O.
What is the InChIKey of 2-methylphenol;nitromethane?
The InChIKey is LPBOWXPZXCKBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.CH3NO2/c1-6-4-2-3-5-7(6)8;1-2(3)4/h2-5,8H,1H3;1H3.
What are the key properties of 2-methylphenol;nitromethane?
2-methylphenol;nitromethane has a molecular weight of 169.18 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylphenol;nitromethane is sourced from PubChem (CID 91443337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).