N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide

C16H13BrINO — CID 114312900

IUPACN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide
SMILESO=C(NC1c2ccccc2CC1Br)c1cccc(I)c1
InChIInChI=1S/C16H13BrINO/c17-14-9-10-4-1-2-7-13(10)15(14)19-16(20)11-5-3-6-12(18)8-11/h1-8,14-15H,9H2,(H,19,20)
InChIKeyFMWFGJKCBMAOHX-UHFFFAOYSA-N
MW442.09 g/mol
LogP4.08
Rot. Bonds2

About N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide (PubChem CID 114312900) has the molecular formula C16H13BrINO and a molecular weight of 442.09 g/mol. Its IUPAC name is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide.

Molecular Properties

Compound NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide
PubChem CID114312900
Molecular FormulaC16H13BrINO
Molecular Weight442.09 g/mol
Exact Mass440.92
IUPAC NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide
SMILESO=C(NC1c2ccccc2CC1Br)c1cccc(I)c1
InChIInChI=1S/C16H13BrINO/c17-14-9-10-4-1-2-7-13(10)15(14)19-16(20)11-5-3-6-12(18)8-11/h1-8,14-15H,9H2,(H,19,20)
InChIKeyFMWFGJKCBMAOHX-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.09
LogP ≤ 54.08
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

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-iodothiophene-3-carboxamide
CID 114312765
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
3-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61367973
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)furan-2-carboxamide
CID 114312884
5-bromo-N-(2-bromo-2,3-dihydro-1H-inden-1-yl)furan-2-carboxamide
CID 114312742
3-bromo-N-(2-bromo-2,3-dihydro-1H-inden-1-yl)thiophene-2-carboxamide
CID 114312819
3-cyano-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816870
3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107216797
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627
2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-iodobenzamide
CID 103525566
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-5-ethylthiophene-2-carboxamide
CID 114312817
4-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbenzamide
CID 103816885

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide?
The IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide (CID 114312900) is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide.
What is the SMILES notation for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide?
The canonical SMILES for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide is O=C(NC1c2ccccc2CC1Br)c1cccc(I)c1.
What is the InChIKey of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide?
The InChIKey is FMWFGJKCBMAOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO/c17-14-9-10-4-1-2-7-13(10)15(14)19-16(20)11-5-3-6-12(18)8-11/h1-8,14-15H,9H2,(H,19,20).
What are the key properties of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide?
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide has a molecular weight of 442.09 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-iodobenzamide is sourced from PubChem (CID 114312900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).