2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide

C13H15BrINO2 — CID 113362530

IUPAC2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cc(I)ccc2Br)CCCO1
InChIInChI=1S/C13H15BrINO2/c1-13(5-2-6-18-13)8-16-12(17)10-7-9(15)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyNWWQOFQZTUOZHB-UHFFFAOYSA-N
MW424.08 g/mol
LogP3.35
Rot. Bonds3

About 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide

2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide (PubChem CID 113362530) has the molecular formula C13H15BrINO2 and a molecular weight of 424.08 g/mol. Its IUPAC name is 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide
PubChem CID113362530
Molecular FormulaC13H15BrINO2
Molecular Weight424.08 g/mol
Exact Mass422.93
IUPAC Name2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide
SMILESCC1(CNC(=O)c2cc(I)ccc2Br)CCCO1
InChIInChI=1S/C13H15BrINO2/c1-13(5-2-6-18-13)8-16-12(17)10-7-9(15)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyNWWQOFQZTUOZHB-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.08
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-iodo-N-[(1-methoxycyclobutyl)methyl]benzamide
CID 113362668
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-iodobenzamide
CID 114125614
5-bromo-2-hydroxy-N-[(2-methyloxolan-2-yl)methyl]benzamide
CID 103747166
2,6-dichloro-N-[(2-methyloxolan-2-yl)methyl]pyridine-3-carboxamide
CID 103747169
4-(ethylamino)-6-methyl-N-[(2-methyloxolan-2-yl)methyl]pyridine-3-carboxamide
CID 81245640
2,5-dibromo-N-[(1-methylcyclopentyl)methyl]benzamide
CID 114372364
N-[(2-methyloxolan-2-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
CID 104615172
2-bromo-5-iodobenzohydrazide
CID 3623021
3-amino-4-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114889230
3-amino-6-bromo-N-[(2-methyloxolan-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114908031
2-bromo-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 86901481
2-bromo-N-[(1-hydroxycycloheptyl)methyl]-5-methylbenzamide
CID 81003216

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide?
The IUPAC name of 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide (CID 113362530) is 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide is CC1(CNC(=O)c2cc(I)ccc2Br)CCCO1.
What is the InChIKey of 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide?
The InChIKey is NWWQOFQZTUOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrINO2/c1-13(5-2-6-18-13)8-16-12(17)10-7-9(15)3-4-11(10)14/h3-4,7H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide?
2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide has a molecular weight of 424.08 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-iodo-N-[(2-methyloxolan-2-yl)methyl]benzamide is sourced from PubChem (CID 113362530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).