4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile

C14H11BrN2O — CID 114761409

IUPAC4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cccc(Br)c1=O
InChIInChI=1S/C14H11BrN2O/c1-10-7-11(8-16)4-5-12(10)9-17-6-2-3-13(15)14(17)18/h2-7H,9H2,1H3
InChIKeyQJIHKDCRRVMUNO-UHFFFAOYSA-N
MW303.16 g/mol
LogP2.84
Rot. Bonds2

About 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile

4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile (PubChem CID 114761409) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
PubChem CID114761409
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1cccc(Br)c1=O
InChIInChI=1S/C14H11BrN2O/c1-10-7-11(8-16)4-5-12(10)9-17-6-2-3-13(15)14(17)18/h2-7H,9H2,1H3
InChIKeyQJIHKDCRRVMUNO-UHFFFAOYSA-N
XLogP2.84
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
CID 114761203
2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82147056
4-[(5-amino-3-bromo-4-methyl-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480903
3-methyl-4-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]benzonitrile
CID 114485997
4-[[2-(2-aminopropyl)pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485920
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977
4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485043
1-[(4-amino-2-bromophenyl)methyl]-3-bromopyridin-2-one
CID 114760067
3-bromo-1-[(2,4-dichlorophenyl)methyl]pyridin-2-one
CID 114760860
4-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-methylbenzonitrile
CID 114486009
4-[(5-amino-4-chloro-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
CID 114582875

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile (CID 114761409) is 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1cccc(Br)c1=O.
What is the InChIKey of 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile?
The InChIKey is QJIHKDCRRVMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-10-7-11(8-16)4-5-12(10)9-17-6-2-3-13(15)14(17)18/h2-7H,9H2,1H3.
What are the key properties of 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile?
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile has a molecular weight of 303.16 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114761409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).