2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide

C14H18BrN3O — CID 114883329

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1N1CC2CCCC2C1
InChIInChI=1S/C14H18BrN3O/c15-11-5-2-6-12(13(11)14(16)17-19)18-7-9-3-1-4-10(9)8-18/h2,5-6,9-10,19H,1,3-4,7-8H2,(H2,16,17)
InChIKeyRXKAWZXYOURKQB-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.78
Rot. Bonds2

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 114883329) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID114883329
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1N1CC2CCCC2C1
InChIInChI=1S/C14H18BrN3O/c15-11-5-2-6-12(13(11)14(16)17-19)18-7-9-3-1-4-10(9)8-18/h2,5-6,9-10,19H,1,3-4,7-8H2,(H2,16,17)
InChIKeyRXKAWZXYOURKQB-UHFFFAOYSA-N
XLogP2.78
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-6-[4-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 114883297
2-bromo-N'-hydroxy-6-(4-propan-2-ylazepan-1-yl)benzenecarboximidamide
CID 114883288
2-bromo-N'-hydroxy-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587055
2-bromo-6-[4-(cyclopropylmethyl)piperazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883165
2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883357
2-bromo-N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)benzenecarboximidamide
CID 107404768
2-bromo-6-(2-ethylazepan-1-yl)-N'-hydroxybenzenecarboximidamide
CID 114883345
2-bromo-N'-hydroxy-6-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 114883077
2-bromo-6-cycloheptyloxy-N'-hydroxybenzenecarboximidamide
CID 114883493
2-bromo-6-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 114883248
2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 114883354
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82787021

Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide (CID 114883329) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1c(Br)cccc1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is RXKAWZXYOURKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c15-11-5-2-6-12(13(11)14(16)17-19)18-7-9-3-1-4-10(9)8-18/h2,5-6,9-10,19H,1,3-4,7-8H2,(H2,16,17).
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 324.22 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114883329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).