3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile

C17H17BrN4O — CID 47077214

IUPAC3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCOC(c3ccc(Br)cc3)C2)c(C#N)c1C
InChIInChI=1S/C17H17BrN4O/c1-11-12(2)20-21-17(15(11)9-19)22-7-8-23-16(10-22)13-3-5-14(18)6-4-13/h3-6,16H,7-8,10H2,1-2H3
InChIKeyNVBSOKQLAPXRKQ-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.31
Rot. Bonds2

About 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 47077214) has the molecular formula C17H17BrN4O and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID47077214
Molecular FormulaC17H17BrN4O
Molecular Weight373.25 g/mol
Exact Mass372.06
IUPAC Name3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCOC(c3ccc(Br)cc3)C2)c(C#N)c1C
InChIInChI=1S/C17H17BrN4O/c1-11-12(2)20-21-17(15(11)9-19)22-7-8-23-16(10-22)13-3-5-14(18)6-4-13/h3-6,16H,7-8,10H2,1-2H3
InChIKeyNVBSOKQLAPXRKQ-UHFFFAOYSA-N
XLogP3.31
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 47077214) is 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCOC(c3ccc(Br)cc3)C2)c(C#N)c1C.
What is the InChIKey of 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is NVBSOKQLAPXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O/c1-11-12(2)20-21-17(15(11)9-19)22-7-8-23-16(10-22)13-3-5-14(18)6-4-13/h3-6,16H,7-8,10H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 373.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)morpholin-4-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 47077214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).