4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one

C17H18N2O7 — CID 19888561

IUPAC4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
SMILESCOCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Oc2cc[nH]c(=O)c2)C1O
InChIInChI=1S/C17H18N2O7/c1-17(9-24-2)16(21)15(25-11-5-6-18-14(20)8-11)12-7-10(19(22)23)3-4-13(12)26-17/h3-8,15-16,21H,9H2,1-2H3,(H,18,20)
InChIKeyBRLUJDMYISMSBY-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.56
Rot. Bonds5

About 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one

4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one (PubChem CID 19888561) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
PubChem CID19888561
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one
SMILESCOCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Oc2cc[nH]c(=O)c2)C1O
InChIInChI=1S/C17H18N2O7/c1-17(9-24-2)16(21)15(25-11-5-6-18-14(20)8-11)12-7-10(19(22)23)3-4-13(12)26-17/h3-8,15-16,21H,9H2,1-2H3,(H,18,20)
InChIKeyBRLUJDMYISMSBY-UHFFFAOYSA-N
XLogP1.56
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one?
The IUPAC name of 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one (CID 19888561) is 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one?
The canonical SMILES for 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one is COCC1(C)Oc2ccc([N+](=O)[O-])cc2C(Oc2cc[nH]c(=O)c2)C1O.
What is the InChIKey of 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one?
The InChIKey is BRLUJDMYISMSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-17(9-24-2)16(21)15(25-11-5-6-18-14(20)8-11)12-7-10(19(22)23)3-4-13(12)26-17/h3-8,15-16,21H,9H2,1-2H3,(H,18,20).
What are the key properties of 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one?
4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one has a molecular weight of 362.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-2-(methoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-4-yl]oxy]-1H-pyridin-2-one is sourced from PubChem (CID 19888561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).