2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide

C13H15BrClN3O2 — CID 107992475

IUPAC2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
SMILESN/C(=N/O)C1CCCC1NC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O2/c14-10-6-7(15)4-5-8(10)13(19)17-11-3-1-2-9(11)12(16)18-20/h4-6,9,11,20H,1-3H2,(H2,16,18)(H,17,19)
InChIKeySMBVOVPTPHTRMI-UHFFFAOYSA-N
MW360.64 g/mol
LogP2.75
Rot. Bonds3

About 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide

2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide (PubChem CID 107992475) has the molecular formula C13H15BrClN3O2 and a molecular weight of 360.64 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
PubChem CID107992475
Molecular FormulaC13H15BrClN3O2
Molecular Weight360.64 g/mol
Exact Mass359.00
IUPAC Name2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide
SMILESN/C(=N/O)C1CCCC1NC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O2/c14-10-6-7(15)4-5-8(10)13(19)17-11-3-1-2-9(11)12(16)18-20/h4-6,9,11,20H,1-3H2,(H2,16,18)(H,17,19)
InChIKeySMBVOVPTPHTRMI-UHFFFAOYSA-N
XLogP2.75
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

4-chloro-2-hydroxy-N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]benzamide
CID 76978486
2,5-dichloro-N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]benzamide
CID 76978437
2-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103925625
2-[(2,4-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107938073
2-bromo-4-chloro-N-(2-methylpiperidin-3-yl)benzamide
CID 106813439
2,4-dibromo-N-(2-carbamothioylcyclopentyl)benzamide
CID 107938989
N-[2-(N'-hydroxycarbamimidoyl)cyclopentyl]-2-iodobenzamide
CID 76978483
3-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]thiophene-2-carboxamide
CID 80642399
2-bromo-4-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 103765484
2-[(4-chloro-2-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813698
2-bromo-4-chloro-N-(2-imidazol-1-ylcyclopentyl)benzamide
CID 103763911
3-hydroxy-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]pyridine-4-carboxamide
CID 81442465

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
The IUPAC name of 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide (CID 107992475) is 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
The canonical SMILES for 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide is N/C(=N/O)C1CCCC1NC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
The InChIKey is SMBVOVPTPHTRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O2/c14-10-6-7(15)4-5-8(10)13(19)17-11-3-1-2-9(11)12(16)18-20/h4-6,9,11,20H,1-3H2,(H2,16,18)(H,17,19).
What are the key properties of 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide?
2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide has a molecular weight of 360.64 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-[2-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]benzamide is sourced from PubChem (CID 107992475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).