2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

C12H16BrN3O2 — CID 107278801

IUPAC2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC(CO)C2)cc1Br
InChIInChI=1S/C12H16BrN3O2/c13-11-5-9(1-2-10(11)12(14)15-18)16-4-3-8(6-16)7-17/h1-2,5,8,17-18H,3-4,6-7H2,(H2,14,15)
InChIKeyWTUVAMQHFWZIAG-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.36
Rot. Bonds3

About 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 107278801) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID107278801
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CCC(CO)C2)cc1Br
InChIInChI=1S/C12H16BrN3O2/c13-11-5-9(1-2-10(11)12(14)15-18)16-4-3-8(6-16)7-17/h1-2,5,8,17-18H,3-4,6-7H2,(H2,14,15)
InChIKeyWTUVAMQHFWZIAG-UHFFFAOYSA-N
XLogP1.36
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.36
H-Bond Donors ≤ 53
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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Related Compounds

2-bromo-N'-hydroxy-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 107278827
2-bromo-N'-hydroxy-4-(4-propylazepan-1-yl)benzenecarboximidamide
CID 107278749
2-bromo-N'-hydroxy-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 107278802
[1-(3-bromo-4-fluorophenyl)pyrrolidin-3-yl]methanol
CID 104781713
2-bromo-N'-hydroxy-4-[2-(hydroxymethyl)azepan-1-yl]benzenecarboximidamide
CID 107278824
2-bromo-N'-hydroxy-4-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 107278750
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 107278745
2-bromo-4-(2-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 107278551
N'-hydroxy-2-[3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-3-carboximidamide
CID 115965334
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 107278710
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 107278801) is 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is N/C(=N/O)c1ccc(N2CCC(CO)C2)cc1Br.
What is the InChIKey of 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is WTUVAMQHFWZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-11-5-9(1-2-10(11)12(14)15-18)16-4-3-8(6-16)7-17/h1-2,5,8,17-18H,3-4,6-7H2,(H2,14,15).
What are the key properties of 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 314.18 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 107278801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).