3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one

C17H19N3O5 — CID 22122898

IUPAC3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cccc(N)c2=O)C1(C)O
InChIInChI=1S/C17H19N3O5/c1-16(2)17(3,22)14(19-8-4-5-12(18)15(19)21)11-9-10(20(23)24)6-7-13(11)25-16/h4-9,14,22H,18H2,1-3H3
InChIKeyJIMQNHKBFFYRBL-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.85
Rot. Bonds2

About 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one

3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one (PubChem CID 22122898) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
PubChem CID22122898
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cccc(N)c2=O)C1(C)O
InChIInChI=1S/C17H19N3O5/c1-16(2)17(3,22)14(19-8-4-5-12(18)15(19)21)11-9-10(20(23)24)6-7-13(11)25-16/h4-9,14,22H,18H2,1-3H3
InChIKeyJIMQNHKBFFYRBL-UHFFFAOYSA-N
XLogP1.85
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
CID 22123148
3-chloro-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-5-nitropyridin-2-one
CID 22122944
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122910
3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 22123079
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
N-[3-hydroxy-2,2,3-trimethyl-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl]acetamide
CID 22122746
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
CID 87922648
3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one
CID 157328479
(1aS,2R,7bS)-2-methyl-6-nitro-2-propan-2-yl-1a,7b-dihydrooxireno[2,3-c]chromene
CID 11673226

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one?
The IUPAC name of 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one (CID 22122898) is 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one.
What is the SMILES notation for 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one?
The canonical SMILES for 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cccc(N)c2=O)C1(C)O.
What is the InChIKey of 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one?
The InChIKey is JIMQNHKBFFYRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-16(2)17(3,22)14(19-8-4-5-12(18)15(19)21)11-9-10(20(23)24)6-7-13(11)25-16/h4-9,14,22H,18H2,1-3H3.
What are the key properties of 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one?
3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one has a molecular weight of 345.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one is sourced from PubChem (CID 22122898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).