N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide

C16H12BrN3O2 — CID 2080666

IUPACN-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1Br
InChIInChI=1S/C16H12BrN3O2/c1-9-8-10(6-7-13(9)17)18-16(22)14-11-4-2-3-5-12(11)15(21)20-19-14/h2-8H,1H3,(H,18,22)(H,20,21)
InChIKeyNIFPVNKOKWYSGD-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.25
Rot. Bonds2

About N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide

N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 2080666) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID2080666
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC NameN-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1Br
InChIInChI=1S/C16H12BrN3O2/c1-9-8-10(6-7-13(9)17)18-16(22)14-11-4-2-3-5-12(11)15(21)20-19-14/h2-8H,1H3,(H,18,22)(H,20,21)
InChIKeyNIFPVNKOKWYSGD-UHFFFAOYSA-N
XLogP3.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 2080666) is N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide is Cc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is NIFPVNKOKWYSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c1-9-8-10(6-7-13(9)17)18-16(22)14-11-4-2-3-5-12(11)15(21)20-19-14/h2-8H,1H3,(H,18,22)(H,20,21).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 358.20 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 2080666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).