N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide

C18H18N2O4 — CID 163117385

IUPACN-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide
SMILESCOc1cccc(=O)c2c(C)n(-c3cccc([NH+]([O-])O)c3)c(C)c12
InChIInChI=1S/C18H18N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10,20,22H,1-3H3
InChIKeyAHJUPMANQQJVDD-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.02
Rot. Bonds3

About N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide

N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide (PubChem CID 163117385) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide
PubChem CID163117385
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide
SMILESCOc1cccc(=O)c2c(C)n(-c3cccc([NH+]([O-])O)c3)c(C)c12
InChIInChI=1S/C18H18N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10,20,22H,1-3H3
InChIKeyAHJUPMANQQJVDD-UHFFFAOYSA-N
XLogP2.02
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide?
The IUPAC name of N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide (CID 163117385) is N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide is COc1cccc(=O)c2c(C)n(-c3cccc([NH+]([O-])O)c3)c(C)c12.
What is the InChIKey of N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide?
The InChIKey is AHJUPMANQQJVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10,20,22H,1-3H3.
What are the key properties of N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide?
N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide has a molecular weight of 326.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(4-methoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzeneamine oxide is sourced from PubChem (CID 163117385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).