4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C18H12BrN3O2 — CID 168585983

IUPAC4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cccc(Oc3ccc(Br)cn3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H12BrN3O2/c1-11-7-15(16(9-20)18(23)22-11)12-3-2-4-14(8-12)24-17-6-5-13(19)10-21-17/h2-8,10H,1H3,(H,22,23)
InChIKeyFHFPAXHGZFVATB-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.17
Rot. Bonds3

About 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585983) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585983
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cccc(Oc3ccc(Br)cn3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H12BrN3O2/c1-11-7-15(16(9-20)18(23)22-11)12-3-2-4-14(8-12)24-17-6-5-13(19)10-21-17/h2-8,10H,1H3,(H,22,23)
InChIKeyFHFPAXHGZFVATB-UHFFFAOYSA-N
XLogP4.17
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-cyanophenoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585760
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
2-[3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetic acid
CID 168586784
2-[3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetamide
CID 168585220
4-[2-(3-methoxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584675
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
4-[3-[(2-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586741
4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587450
4-[3,5-bis(phenylmethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586733
4-[3-(3-hydroxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584648
4-[3-(2-fluorophenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584670
3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)benzoic acid
CID 168585684

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585983) is 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2cccc(Oc3ccc(Br)cn3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is FHFPAXHGZFVATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c1-11-7-15(16(9-20)18(23)22-11)12-3-2-4-14(8-12)24-17-6-5-13(19)10-21-17/h2-8,10H,1H3,(H,22,23).
What are the key properties of 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 382.22 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-bromo-2-pyridinyl)oxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).