5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide

C12H16BrN3O2 — CID 114892403

IUPAC5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide
SMILESCC1COCCN1c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C12H16BrN3O2/c1-8-7-18-5-4-16(8)11-3-2-9(13)6-10(11)12(14)15-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyCQKFQCKSAMHQLD-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.77
Rot. Bonds2

About 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide

5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide (PubChem CID 114892403) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide
PubChem CID114892403
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide
SMILESCC1COCCN1c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C12H16BrN3O2/c1-8-7-18-5-4-16(8)11-3-2-9(13)6-10(11)12(14)15-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyCQKFQCKSAMHQLD-UHFFFAOYSA-N
XLogP1.77
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide?
The IUPAC name of 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide (CID 114892403) is 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide.
What is the SMILES notation for 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide?
The canonical SMILES for 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide is CC1COCCN1c1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide?
The InChIKey is CQKFQCKSAMHQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8-7-18-5-4-16(8)11-3-2-9(13)6-10(11)12(14)15-17/h2-3,6,8,17H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide?
5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide has a molecular weight of 314.18 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-hydroxy-2-(3-methylmorpholin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 114892403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).