4-methyl-2-nitrophenolate

C7H6NO3- — CID 6989903

IUPAC4-methyl-2-nitrophenolate
SMILESCc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3/p-1
InChIKeySYDNSSSQVSOXTN-UHFFFAOYSA-M
MW152.13 g/mol
LogP0.98
Rot. Bonds1

About 4-methyl-2-nitrophenolate

4-methyl-2-nitrophenolate (PubChem CID 6989903) has the molecular formula C7H6NO3- and a molecular weight of 152.13 g/mol. Its IUPAC name is 4-methyl-2-nitrophenolate.

Molecular Properties

Compound Name4-methyl-2-nitrophenolate
PubChem CID6989903
Molecular FormulaC7H6NO3-
Molecular Weight152.13 g/mol
Exact Mass152.04
IUPAC Name4-methyl-2-nitrophenolate
SMILESCc1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3/p-1
InChIKeySYDNSSSQVSOXTN-UHFFFAOYSA-M
XLogP0.98
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.13
LogP ≤ 50.98
H-Bond Donors ≤ 50
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'}

Analyze 4-methyl-2-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-methyl-2-nitrophenolate
CID 12989561
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-(4-methyl-2-nitrophenyl)pyrrole-2,5-dione
CID 2834581
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-tert-butyl-2-nitrophenolate
CID 101202828
4-hydroxy-2-nitrophenolate
CID 36690956
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
CID 89213889
CID 89213889
1-deuteriooxy-4-methyl-2-nitrobenzene
CID 138396001
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitrophenolate?
The IUPAC name of 4-methyl-2-nitrophenolate (CID 6989903) is 4-methyl-2-nitrophenolate.
What is the SMILES notation for 4-methyl-2-nitrophenolate?
The canonical SMILES for 4-methyl-2-nitrophenolate is Cc1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitrophenolate?
The InChIKey is SYDNSSSQVSOXTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3/p-1.
What are the key properties of 4-methyl-2-nitrophenolate?
4-methyl-2-nitrophenolate has a molecular weight of 152.13 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitrophenolate is sourced from PubChem (CID 6989903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).