1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid

C18H18N2O7 — CID 22123148

IUPAC1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cccc(C(=O)O)c2=O)C1(C)O
InChIInChI=1S/C18H18N2O7/c1-17(2)18(3,24)14(19-8-4-5-11(15(19)21)16(22)23)12-9-10(20(25)26)6-7-13(12)27-17/h4-9,14,24H,1-3H3,(H,22,23)
InChIKeyQKLBHNZEXBCESA-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.97
Rot. Bonds3

About 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid

1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid (PubChem CID 22123148) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
PubChem CID22123148
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cccc(C(=O)O)c2=O)C1(C)O
InChIInChI=1S/C18H18N2O7/c1-17(2)18(3,24)14(19-8-4-5-11(15(19)21)16(22)23)12-9-10(20(25)26)6-7-13(12)27-17/h4-9,14,24H,1-3H3,(H,22,23)
InChIKeyQKLBHNZEXBCESA-UHFFFAOYSA-N
XLogP1.97
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.97
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

3-amino-1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)pyridin-2-one
CID 22122898
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
N-[3-hydroxy-2,2,3-trimethyl-4-(2-oxo-1-pyridinyl)-4H-chromen-6-yl]acetamide
CID 22122746
3-[(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)amino]-1H-pyridazin-6-one
CID 22123079
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
CID 87922648
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
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
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(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 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid (CID 22123148) is 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2cccc(C(=O)O)c2=O)C1(C)O.
What is the InChIKey of 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid?
The InChIKey is QKLBHNZEXBCESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-17(2)18(3,24)14(19-8-4-5-11(15(19)21)16(22)23)12-9-10(20(25)26)6-7-13(12)27-17/h4-9,14,24H,1-3H3,(H,22,23).
What are the key properties of 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid?
1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,3-trimethyl-6-nitro-4H-chromen-4-yl)-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 22123148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).