6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one

C17H14BrN5O2 — CID 87787330

IUPAC6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2nc(Br)c(N=O)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C17H14BrN5O2/c1-10(2)23-13(24)9-8-12(21-23)15-14(11-6-4-3-5-7-11)20-17(22-25)16(18)19-15/h3-10H,1-2H3
InChIKeySQDNQDPVXXUVIQ-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.11
Rot. Bonds4

About 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one

6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one (PubChem CID 87787330) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one
PubChem CID87787330
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2nc(Br)c(N=O)nc2-c2ccccc2)ccc1=O
InChIInChI=1S/C17H14BrN5O2/c1-10(2)23-13(24)9-8-12(21-23)15-14(11-6-4-3-5-7-11)20-17(22-25)16(18)19-15/h3-10H,1-2H3
InChIKeySQDNQDPVXXUVIQ-UHFFFAOYSA-N
XLogP4.11
TPSA90.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one (CID 87787330) is 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(-c2nc(Br)c(N=O)nc2-c2ccccc2)ccc1=O.
What is the InChIKey of 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is SQDNQDPVXXUVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-10(2)23-13(24)9-8-12(21-23)15-14(11-6-4-3-5-7-11)20-17(22-25)16(18)19-15/h3-10H,1-2H3.
What are the key properties of 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one?
6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 400.24 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-5-nitroso-3-phenylpyrazin-2-yl)-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 87787330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).