2-formyl-3,5-dimethyl-4-nitrophenolate

C9H8NO4- — CID 7176187

IUPAC2-formyl-3,5-dimethyl-4-nitrophenolate
SMILESCc1cc([O-])c(C=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-5-3-8(12)7(4-11)6(2)9(5)10(13)14/h3-4,12H,1-2H3/p-1
InChIKeyNCSALOCTEZUWBR-UHFFFAOYSA-M
MW194.17 g/mol
LogP1.10
Rot. Bonds2

About 2-formyl-3,5-dimethyl-4-nitrophenolate

2-formyl-3,5-dimethyl-4-nitrophenolate (PubChem CID 7176187) has the molecular formula C9H8NO4- and a molecular weight of 194.17 g/mol. Its IUPAC name is 2-formyl-3,5-dimethyl-4-nitrophenolate.

Molecular Properties

Compound Name2-formyl-3,5-dimethyl-4-nitrophenolate
PubChem CID7176187
Molecular FormulaC9H8NO4-
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name2-formyl-3,5-dimethyl-4-nitrophenolate
SMILESCc1cc([O-])c(C=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-5-3-8(12)7(4-11)6(2)9(5)10(13)14/h3-4,12H,1-2H3/p-1
InChIKeyNCSALOCTEZUWBR-UHFFFAOYSA-M
XLogP1.10
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-formyl-3,5-dimethyl-4-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

3-Tert-butyl-2-hydroxy-5-nitrobenzaldehyde
CID 12522037
2-Hydroxy-3-methyl-5-nitrobenzaldehyde
CID 818109
2-Hydroxy-3,6-dimethyl-5-nitrobenzoic acid
CID 50883116
2-Formyl-4-nitrophenolate
CID 4584537
6-Hydroxy-2-methyl-3-nitrobenzaldehyde
CID 15692327
3-Tert. butyl-5-nitro-6-methyl salicylic acid
CID 21483163
2-Hydroxy-4-methyl-5-nitrophenyl cyclohexyl ketone
CID 5259476
4,6-Dimethyl-5-nitrosalicylaldehyde
CID 7176188
5-Nitro-4-phenylsalicylaldehyde
CID 12270706
7-Methyl-6-nitro-4-oxochromene-3-carbaldehyde
CID 12416480
3-Nitro-4,6-dimethylsalicylaldehyde
CID 12700195
1,1'-(2-Hydroxy-4,6-dimethyl-5-nitro-1,3-phenylene)bis-ethanone
CID 15568042

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3,5-dimethyl-4-nitrophenolate?
The IUPAC name of 2-formyl-3,5-dimethyl-4-nitrophenolate (CID 7176187) is 2-formyl-3,5-dimethyl-4-nitrophenolate.
What is the SMILES notation for 2-formyl-3,5-dimethyl-4-nitrophenolate?
The canonical SMILES for 2-formyl-3,5-dimethyl-4-nitrophenolate is Cc1cc([O-])c(C=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-formyl-3,5-dimethyl-4-nitrophenolate?
The InChIKey is NCSALOCTEZUWBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NO4/c1-5-3-8(12)7(4-11)6(2)9(5)10(13)14/h3-4,12H,1-2H3/p-1.
What are the key properties of 2-formyl-3,5-dimethyl-4-nitrophenolate?
2-formyl-3,5-dimethyl-4-nitrophenolate has a molecular weight of 194.17 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3,5-dimethyl-4-nitrophenolate is sourced from PubChem (CID 7176187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).