N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide

C17H12BrNO3 — CID 4604212

IUPACN-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCN(C(=O)c1coc(=O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3/c1-19(12-8-6-11(18)7-9-12)16(20)15-10-22-17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyUVETXNJNVGROEK-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.83
Rot. Bonds2

About N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide

N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide (PubChem CID 4604212) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide
PubChem CID4604212
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC NameN-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide
SMILESCN(C(=O)c1coc(=O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C17H12BrNO3/c1-19(12-8-6-11(18)7-9-12)16(20)15-10-22-17(21)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyUVETXNJNVGROEK-UHFFFAOYSA-N
XLogP3.83
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide (CID 4604212) is N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide is CN(C(=O)c1coc(=O)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
The InChIKey is UVETXNJNVGROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-19(12-8-6-11(18)7-9-12)16(20)15-10-22-17(21)14-5-3-2-4-13(14)15/h2-10H,1H3.
What are the key properties of N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide?
N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide has a molecular weight of 358.19 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-methyl-1-oxoisochromene-4-carboxamide is sourced from PubChem (CID 4604212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).