2,2,6-trimethyl-5-nitro-3H-chromen-4-one

C12H13NO4 — CID 70965649

IUPAC2,2,6-trimethyl-5-nitro-3H-chromen-4-one
SMILESCc1ccc2c(c1[N+](=O)[O-])C(=O)CC(C)(C)O2
InChIInChI=1S/C12H13NO4/c1-7-4-5-9-10(11(7)13(15)16)8(14)6-12(2,3)17-9/h4-5H,6H2,1-3H3
InChIKeyJMTMNPANUUTSFZ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.65
Rot. Bonds1

About 2,2,6-trimethyl-5-nitro-3H-chromen-4-one

2,2,6-trimethyl-5-nitro-3H-chromen-4-one (PubChem CID 70965649) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,2,6-trimethyl-5-nitro-3H-chromen-4-one.

Molecular Properties

Compound Name2,2,6-trimethyl-5-nitro-3H-chromen-4-one
PubChem CID70965649
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2,2,6-trimethyl-5-nitro-3H-chromen-4-one
SMILESCc1ccc2c(c1[N+](=O)[O-])C(=O)CC(C)(C)O2
InChIInChI=1S/C12H13NO4/c1-7-4-5-9-10(11(7)13(15)16)8(14)6-12(2,3)17-9/h4-5H,6H2,1-3H3
InChIKeyJMTMNPANUUTSFZ-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,6-trimethyl-5-nitro-3H-chromen-4-one 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

6-methyl-2-(2-nitrophenyl)-4H-chromen-4-one
CID 10779180
6-Methyl-5-nitro-2-(3-nitrophenyl)chromen-4-one
CID 10711211
6-Methyl-2-(4-nitrophenyl)chromen-4-one
CID 5011230
3'-Deaminofusarochromanone
CID 15225568
Bragsin1
CID 740511
5-Amino-8-methyl-4-chromanone
CID 5124163
2-Methoxy-6-nitrobenzaldehyde
CID 13500909
2,2-Dimethyl-6-nitro-2,3-dihydro-4H-1-benzopyran-4-one
CID 14773389
5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone
CID 15225569
2-(4-Nitrophenyl)-6-propan-2-ylchromen-4-one
CID 49865470
(2S)-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 138753170
2-Methyl-1-nitroxanthen-9-one
CID 473482

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-5-nitro-3H-chromen-4-one?
The IUPAC name of 2,2,6-trimethyl-5-nitro-3H-chromen-4-one (CID 70965649) is 2,2,6-trimethyl-5-nitro-3H-chromen-4-one.
What is the SMILES notation for 2,2,6-trimethyl-5-nitro-3H-chromen-4-one?
The canonical SMILES for 2,2,6-trimethyl-5-nitro-3H-chromen-4-one is Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(C)(C)O2.
What is the InChIKey of 2,2,6-trimethyl-5-nitro-3H-chromen-4-one?
The InChIKey is JMTMNPANUUTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-4-5-9-10(11(7)13(15)16)8(14)6-12(2,3)17-9/h4-5H,6H2,1-3H3.
What are the key properties of 2,2,6-trimethyl-5-nitro-3H-chromen-4-one?
2,2,6-trimethyl-5-nitro-3H-chromen-4-one has a molecular weight of 235.24 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-5-nitro-3H-chromen-4-one is sourced from PubChem (CID 70965649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).