1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one

C14H18BrNO2 — CID 67152877

IUPAC1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one
SMILESCOc1ccc2c(c1)CCC(=O)N2CCCCBr
InChIInChI=1S/C14H18BrNO2/c1-18-12-5-6-13-11(10-12)4-7-14(17)16(13)9-3-2-8-15/h5-6,10H,2-4,7-9H2,1H3
InChIKeyJHQPOBLXXUEVET-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.15
Rot. Bonds5

About 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one

1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one (PubChem CID 67152877) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one
PubChem CID67152877
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one
SMILESCOc1ccc2c(c1)CCC(=O)N2CCCCBr
InChIInChI=1S/C14H18BrNO2/c1-18-12-5-6-13-11(10-12)4-7-14(17)16(13)9-3-2-8-15/h5-6,10H,2-4,7-9H2,1H3
InChIKeyJHQPOBLXXUEVET-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 143541163
ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid;propane
CID 143541157
6-(2-bromoethoxy)-1-(2-hydroxyethyl)-3,4-dihydroquinolin-2-one
CID 169030898
2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
CID 165350864
N-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dimethoxybenzamide
CID 16927030
1-(1-butyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-(2,4-dimethoxyphenyl)urea
CID 30376842
1-(5-bromopentyl)-5-methyl-3H-indol-2-one
CID 57128924
1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711328
1-hexyl-2-oxo-3,4-dihydroquinoline-6-carboxylic acid
CID 102711273
2,5-dimethoxy-N-(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)benzenesulfonamide
CID 16828141
1-(hydroxymethyl)-7-methoxy-3,4-dihydroquinolin-2-one
CID 135138136
7-methoxy-1-(2-piperidin-1-ylethyl)-3,4-dihydroquinolin-2-one
CID 141163160

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one (CID 67152877) is 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one is COc1ccc2c(c1)CCC(=O)N2CCCCBr.
What is the InChIKey of 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one?
The InChIKey is JHQPOBLXXUEVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-12-5-6-13-11(10-12)4-7-14(17)16(13)9-3-2-8-15/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one?
1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one has a molecular weight of 312.21 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 67152877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).