3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one

C18H17BrN2O2 — CID 54698731

IUPAC3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(C)(Br)Nc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C18H17BrN2O2/c1-18(19,20-12-8-4-3-5-9-12)15-16(22)13-10-6-7-11-14(13)21(2)17(15)23/h3-11,20,22H,1-2H3
InChIKeyMBQCVPOKURLYEO-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.92
Rot. Bonds3

About 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one

3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54698731) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one
PubChem CID54698731
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)c(C(C)(Br)Nc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C18H17BrN2O2/c1-18(19,20-12-8-4-3-5-9-12)15-16(22)13-10-6-7-11-14(13)21(2)17(15)23/h3-11,20,22H,1-2H3
InChIKeyMBQCVPOKURLYEO-UHFFFAOYSA-N
XLogP3.92
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one (CID 54698731) is 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)c(C(C)(Br)Nc2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is MBQCVPOKURLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-18(19,20-12-8-4-3-5-9-12)15-16(22)13-10-6-7-11-14(13)21(2)17(15)23/h3-11,20,22H,1-2H3.
What are the key properties of 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one?
3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 373.25 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-anilino-1-bromoethyl)-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54698731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).