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'}

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Related Compounds

2-(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-3-methylpyridine
CID 19895665
4-(5-hydroxy-1-oxidopyridin-1-ium-2-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54006279
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740902
(2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl) 3-(3,5-dinitrobenzoyl)sulfanyl-2-methylpropanoate
CID 19987797
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226
(1S,9R)-12-acetyl-9-methyl-4-nitro-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7303177
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 50927845
(1aR,7bS)-6-nitrospiro[1a,7b-dihydrooxireno[2,3-c]chromene-2,1'-cyclohexane]
CID 129405569
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981

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).