3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one

C16H14BrN3O — CID 104599995

IUPAC3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one
SMILESCc1nc(Br)ccc1NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C16H14BrN3O/c1-10-13(6-7-15(17)19-10)18-9-12-8-11-4-2-3-5-14(11)20-16(12)21/h2-8,18H,9H2,1H3,(H,20,21)
InChIKeyMGZKNJMXWQURNN-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.61
Rot. Bonds3

About 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one

3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 104599995) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one
PubChem CID104599995
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one
SMILESCc1nc(Br)ccc1NCc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C16H14BrN3O/c1-10-13(6-7-15(17)19-10)18-9-12-8-11-4-2-3-5-14(11)20-16(12)21/h2-8,18H,9H2,1H3,(H,20,21)
InChIKeyMGZKNJMXWQURNN-UHFFFAOYSA-N
XLogP3.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one
CID 82745470
3-[(2-hydroxyanilino)methyl]-1H-quinolin-2-one
CID 46950057
3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 944018
3-[(2-chloro-5-methylanilino)methyl]-1H-quinolin-2-one
CID 107631320
3-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]-1H-quinolin-2-one
CID 103934132
3-[[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]-1H-quinolin-2-one
CID 167878867
3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one
CID 97236761
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
CID 63999144
3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1H-quinolin-2-one
CID 63280022
3-[(2-hydroxyanilino)methyl]-7-methyl-1H-quinolin-2-one;hydrobromide
CID 171669839
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1H-quinolin-2-one
CID 79358473
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1H-quinolin-2-one
CID 93081788

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one (CID 104599995) is 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one is Cc1nc(Br)ccc1NCc1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one?
The InChIKey is MGZKNJMXWQURNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10-13(6-7-15(17)19-10)18-9-12-8-11-4-2-3-5-14(11)20-16(12)21/h2-8,18H,9H2,1H3,(H,20,21).
What are the key properties of 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one?
3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 104599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).