2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium

C16H16N2O4 — CID 22156936

IUPAC2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
SMILESCC1(C)CC(c2cccc[n+]2[O-])c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C16H16N2O4/c1-16(2)10-13(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-15(12)22-16/h3-9,13H,10H2,1-2H3
InChIKeySDUIPMRMROTXEI-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.92
Rot. Bonds2

About 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium

2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium (PubChem CID 22156936) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
PubChem CID22156936
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium
SMILESCC1(C)CC(c2cccc[n+]2[O-])c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C16H16N2O4/c1-16(2)10-13(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-15(12)22-16/h3-9,13H,10H2,1-2H3
InChIKeySDUIPMRMROTXEI-UHFFFAOYSA-N
XLogP2.92
TPSA79.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium?
The IUPAC name of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium (CID 22156936) is 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium?
The canonical SMILES for 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium is CC1(C)CC(c2cccc[n+]2[O-])c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium?
The InChIKey is SDUIPMRMROTXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-16(2)10-13(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-15(12)22-16/h3-9,13H,10H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium?
2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium has a molecular weight of 300.31 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 22156936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).