2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide

C13H16Br2INO — CID 106355270

IUPAC2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H16Br2INO/c1-8(2)12(5-6-14)17-13(18)10-7-9(16)3-4-11(10)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyPVEJEZRZIOGVBB-UHFFFAOYSA-N
MW488.99 g/mol
LogP4.59
Rot. Bonds5

About 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide

2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide (PubChem CID 106355270) has the molecular formula C13H16Br2INO and a molecular weight of 488.99 g/mol. Its IUPAC name is 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
PubChem CID106355270
Molecular FormulaC13H16Br2INO
Molecular Weight488.99 g/mol
Exact Mass486.86
IUPAC Name2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
SMILESCC(C)C(CCBr)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H16Br2INO/c1-8(2)12(5-6-14)17-13(18)10-7-9(16)3-4-11(10)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyPVEJEZRZIOGVBB-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
CID 114027480
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-2-fluorobenzamide
CID 106355254
2-bromo-5-iodobenzohydrazide
CID 3623021
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
methyl 3-[(2-bromo-5-iodobenzoyl)amino]butanoate
CID 113362958
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
2-bromo-N-(5-bromo-4-methylpentyl)-5-iodobenzamide
CID 106157956
2-bromo-5-iodo-N-(1-pyridin-4-ylethyl)benzamide
CID 103993717
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide?
The IUPAC name of 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide (CID 106355270) is 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide is CC(C)C(CCBr)NC(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide?
The InChIKey is PVEJEZRZIOGVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2INO/c1-8(2)12(5-6-14)17-13(18)10-7-9(16)3-4-11(10)15/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide?
2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide has a molecular weight of 488.99 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide is sourced from PubChem (CID 106355270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).