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NWVZDBQUVLXNJF-UHFFFAOYSA-N

C22H15BrClN3O2 — CID 53238894

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(4-bromophenyl)-N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H15BrClN3O2/c23-16-9-5-14(6-10-16)13-20(28)25-27-22(29)19-4-2-1-3-18(19)21(26-27)15-7-11-17(24)12-8-15/h1-12H,13H2,(H,25,28)
InChIKeyNWVZDBQUVLXNJF-UHFFFAOYSA-N
MW468.74 g/mol
LogP4.79
Rot. Bonds4

About NWVZDBQUVLXNJF-UHFFFAOYSA-N

NWVZDBQUVLXNJF-UHFFFAOYSA-N (PubChem CID 53238894) has the molecular formula C22H15BrClN3O2 and a molecular weight of 468.74 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameNWVZDBQUVLXNJF-UHFFFAOYSA-N
PubChem CID53238894
Molecular FormulaC22H15BrClN3O2
Molecular Weight468.74 g/mol
Exact Mass467.00
IUPAC Name2-(4-bromophenyl)-N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide
SMILESO=C(Cc1ccc(Br)cc1)Nn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H15BrClN3O2/c23-16-9-5-14(6-10-16)13-20(28)25-27-22(29)19-4-2-1-3-18(19)21(26-27)15-7-11-17(24)12-8-15/h1-12H,13H2,(H,25,28)
InChIKeyNWVZDBQUVLXNJF-UHFFFAOYSA-N
XLogP4.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.74
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of NWVZDBQUVLXNJF-UHFFFAOYSA-N?
The IUPAC name of NWVZDBQUVLXNJF-UHFFFAOYSA-N (CID 53238894) is 2-(4-bromophenyl)-N-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for NWVZDBQUVLXNJF-UHFFFAOYSA-N?
The canonical SMILES for NWVZDBQUVLXNJF-UHFFFAOYSA-N is O=C(Cc1ccc(Br)cc1)Nn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of NWVZDBQUVLXNJF-UHFFFAOYSA-N?
The InChIKey is NWVZDBQUVLXNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O2/c23-16-9-5-14(6-10-16)13-20(28)25-27-22(29)19-4-2-1-3-18(19)21(26-27)15-7-11-17(24)12-8-15/h1-12H,13H2,(H,25,28).
What are the key properties of NWVZDBQUVLXNJF-UHFFFAOYSA-N?
NWVZDBQUVLXNJF-UHFFFAOYSA-N has a molecular weight of 468.74 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for NWVZDBQUVLXNJF-UHFFFAOYSA-N is sourced from PubChem (CID 53238894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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