N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C16H12BrNO3 — CID 5111632

IUPACN-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccc(Br)cc2)Cc2ccccc21
InChIInChI=1S/C16H12BrNO3/c17-11-5-7-12(8-6-11)18-15(19)14-9-10-3-1-2-4-13(10)16(20)21-14/h1-8,14H,9H2,(H,18,19)
InChIKeyVJLDHTTVXINDRK-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.17
Rot. Bonds2

About N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 5111632) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID5111632
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC NameN-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccc(Br)cc2)Cc2ccccc21
InChIInChI=1S/C16H12BrNO3/c17-11-5-7-12(8-6-11)18-15(19)14-9-10-3-1-2-4-13(10)16(20)21-14/h1-8,14H,9H2,(H,18,19)
InChIKeyVJLDHTTVXINDRK-UHFFFAOYSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
N-(4-acetamidophenyl)-6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4906792
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 5111632) is N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ccc(Br)cc2)Cc2ccccc21.
What is the InChIKey of N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is VJLDHTTVXINDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-11-5-7-12(8-6-11)18-15(19)14-9-10-3-1-2-4-13(10)16(20)21-14/h1-8,14H,9H2,(H,18,19).
What are the key properties of N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 346.18 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 5111632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).