2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate

C18H19N2O5- — CID 58020241

IUPAC2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate
SMILESCOc1ccc(CN2CCCC2=O)c([O-])c1-c1cccc(N(O)O)c1
InChIInChI=1S/C18H20N2O5/c1-25-15-8-7-13(11-19-9-3-6-16(19)21)18(22)17(15)12-4-2-5-14(10-12)20(23)24/h2,4-5,7-8,10,22-24H,3,6,9,11H2,1H3/p-1
InChIKeyJVJRHMBASNVZOY-UHFFFAOYSA-M
MW343.36 g/mol
LogP2.14
Rot. Bonds5

About 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate

2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate (PubChem CID 58020241) has the molecular formula C18H19N2O5- and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate.

Molecular Properties

Compound Name2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate
PubChem CID58020241
Molecular FormulaC18H19N2O5-
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate
SMILESCOc1ccc(CN2CCCC2=O)c([O-])c1-c1cccc(N(O)O)c1
InChIInChI=1S/C18H20N2O5/c1-25-15-8-7-13(11-19-9-3-6-16(19)21)18(22)17(15)12-4-2-5-14(10-12)20(23)24/h2,4-5,7-8,10,22-24H,3,6,9,11H2,1H3/p-1
InChIKeyJVJRHMBASNVZOY-UHFFFAOYSA-M
XLogP2.14
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate?
The IUPAC name of 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate (CID 58020241) is 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate.
What is the SMILES notation for 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate?
The canonical SMILES for 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate is COc1ccc(CN2CCCC2=O)c([O-])c1-c1cccc(N(O)O)c1.
What is the InChIKey of 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate?
The InChIKey is JVJRHMBASNVZOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N2O5/c1-25-15-8-7-13(11-19-9-3-6-16(19)21)18(22)17(15)12-4-2-5-14(10-12)20(23)24/h2,4-5,7-8,10,22-24H,3,6,9,11H2,1H3/p-1.
What are the key properties of 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate?
2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate has a molecular weight of 343.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dihydroxyamino)phenyl]-3-methoxy-6-[(2-oxopyrrolidin-1-yl)methyl]phenolate is sourced from PubChem (CID 58020241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).