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

C12H13NO4 — CID 19387194

IUPAC2,2,3-trimethyl-6-nitro-3H-chromen-4-one
SMILESCC1C(=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C12H13NO4/c1-7-11(14)9-6-8(13(15)16)4-5-10(9)17-12(7,2)3/h4-7H,1-3H3
InChIKeyIZUGWWUDDTWJGG-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.58
Rot. Bonds1

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

2,2,3-trimethyl-6-nitro-3H-chromen-4-one (PubChem CID 19387194) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,2,3-trimethyl-6-nitro-3H-chromen-4-one.

Molecular Properties

Compound Name2,2,3-trimethyl-6-nitro-3H-chromen-4-one
PubChem CID19387194
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2,2,3-trimethyl-6-nitro-3H-chromen-4-one
SMILESCC1C(=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C12H13NO4/c1-7-11(14)9-6-8(13(15)16)4-5-10(9)17-12(7,2)3/h4-7H,1-3H3
InChIKeyIZUGWWUDDTWJGG-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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'}

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Related Compounds

(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one
CID 15170491
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-6-nitro-3H-chromen-4-one?
The IUPAC name of 2,2,3-trimethyl-6-nitro-3H-chromen-4-one (CID 19387194) is 2,2,3-trimethyl-6-nitro-3H-chromen-4-one.
What is the SMILES notation for 2,2,3-trimethyl-6-nitro-3H-chromen-4-one?
The canonical SMILES for 2,2,3-trimethyl-6-nitro-3H-chromen-4-one is CC1C(=O)c2cc([N+](=O)[O-])ccc2OC1(C)C.
What is the InChIKey of 2,2,3-trimethyl-6-nitro-3H-chromen-4-one?
The InChIKey is IZUGWWUDDTWJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-11(14)9-6-8(13(15)16)4-5-10(9)17-12(7,2)3/h4-7H,1-3H3.
What are the key properties of 2,2,3-trimethyl-6-nitro-3H-chromen-4-one?
2,2,3-trimethyl-6-nitro-3H-chromen-4-one has a molecular weight of 235.24 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-6-nitro-3H-chromen-4-one is sourced from PubChem (CID 19387194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).