4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide

C17H16BrNO2 — CID 115769510

IUPAC4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCOc3ccccc32)ccc1Br
InChIInChI=1S/C17H16BrNO2/c1-11-10-12(6-7-14(11)18)17(20)19-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9H2,1H3,(H,19,20)
InChIKeyKJGIAXLXEKKGEE-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.01
Rot. Bonds2

About 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide

4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide (PubChem CID 115769510) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
PubChem CID115769510
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCOc3ccccc32)ccc1Br
InChIInChI=1S/C17H16BrNO2/c1-11-10-12(6-7-14(11)18)17(20)19-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9H2,1H3,(H,19,20)
InChIKeyKJGIAXLXEKKGEE-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-fluoro-4-methylbenzamide
CID 9091658
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-4-methylbenzamide
CID 43709554
3-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxybenzamide
CID 8819799
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-3-sulfamoylbenzamide
CID 9091692
N-(3,4-dihydro-2H-chromen-4-yl)-3-methoxy-4-methylbenzamide
CID 18115323
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanone
CID 115798746
2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164875010
4-amino-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 43709544
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722
3,5-diacetamido-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 39952245

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide (CID 115769510) is 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide is Cc1cc(C(=O)NC2CCOc3ccccc32)ccc1Br.
What is the InChIKey of 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide?
The InChIKey is KJGIAXLXEKKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-10-12(6-7-14(11)18)17(20)19-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide?
4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide has a molecular weight of 346.22 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbenzamide is sourced from PubChem (CID 115769510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).