3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one

C17H15BrN2O — CID 82745470

IUPAC3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one
SMILESCc1ccc(Br)c(NCc2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C17H15BrN2O/c1-11-6-7-14(18)16(8-11)19-10-13-9-12-4-2-3-5-15(12)20-17(13)21/h2-9,19H,10H2,1H3,(H,20,21)
InChIKeyLDMZGPKTVSJKEU-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.21
Rot. Bonds3

About 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one

3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one (PubChem CID 82745470) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one
PubChem CID82745470
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one
SMILESCc1ccc(Br)c(NCc2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C17H15BrN2O/c1-11-6-7-14(18)16(8-11)19-10-13-9-12-4-2-3-5-15(12)20-17(13)21/h2-9,19H,10H2,1H3,(H,20,21)
InChIKeyLDMZGPKTVSJKEU-UHFFFAOYSA-N
XLogP4.21
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one (CID 82745470) is 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one is Cc1ccc(Br)c(NCc2cc3ccccc3[nH]c2=O)c1.
What is the InChIKey of 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one?
The InChIKey is LDMZGPKTVSJKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-11-6-7-14(18)16(8-11)19-10-13-9-12-4-2-3-5-15(12)20-17(13)21/h2-9,19H,10H2,1H3,(H,20,21).
What are the key properties of 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one?
3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one has a molecular weight of 343.22 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 82745470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).