[(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium

C13H16BrN2O2+ — CID 143710334

IUPAC[(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium
SMILES[NH3+]C(=O)NC(=O)[C@H]1CC[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrN2O2/c14-11-5-3-8(4-6-11)9-1-2-10(7-9)12(17)16-13(15)18/h3-6,9-10H,1-2,7H2,(H3,15,16,17,18)/p+1/t9-,10-/m0/s1
InChIKeyWXKHSFHCFDPOOU-UWVGGRQHSA-O
MW312.19 g/mol
LogP1.81
Rot. Bonds2

About [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium

[(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium (PubChem CID 143710334) has the molecular formula C13H16BrN2O2+ and a molecular weight of 312.19 g/mol. Its IUPAC name is [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium.

Molecular Properties

Compound Name[(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium
PubChem CID143710334
Molecular FormulaC13H16BrN2O2+
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name[(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium
SMILES[NH3+]C(=O)NC(=O)[C@H]1CC[C@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C13H15BrN2O2/c14-11-5-3-8(4-6-11)9-1-2-10(7-9)12(17)16-13(15)18/h3-6,9-10H,1-2,7H2,(H3,15,16,17,18)/p+1/t9-,10-/m0/s1
InChIKeyWXKHSFHCFDPOOU-UWVGGRQHSA-O
XLogP1.81
TPSA73.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium?
The IUPAC name of [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium (CID 143710334) is [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium.
What is the SMILES notation for [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium?
The canonical SMILES for [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium is [NH3+]C(=O)NC(=O)[C@H]1CC[C@H](c2ccc(Br)cc2)C1.
What is the InChIKey of [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium?
The InChIKey is WXKHSFHCFDPOOU-UWVGGRQHSA-O. The full InChI is InChI=1S/C13H15BrN2O2/c14-11-5-3-8(4-6-11)9-1-2-10(7-9)12(17)16-13(15)18/h3-6,9-10H,1-2,7H2,(H3,15,16,17,18)/p+1/t9-,10-/m0/s1.
What are the key properties of [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium?
[(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium has a molecular weight of 312.19 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-(4-bromophenyl)cyclopentanecarbonyl]carbamoylazanium is sourced from PubChem (CID 143710334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).