7-(4-bromobutoxy)-4aH-quinolin-2-one

C13H14BrNO2 — CID 45038437

IUPAC7-(4-bromobutoxy)-4aH-quinolin-2-one
SMILESO=C1C=CC2C=CC(OCCCCBr)=CC2=N1
InChIInChI=1S/C13H14BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9-10H,1-2,7-8H2
InChIKeyUHIDITNEOFIHOH-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.79
Rot. Bonds5

About 7-(4-bromobutoxy)-4aH-quinolin-2-one

7-(4-bromobutoxy)-4aH-quinolin-2-one (PubChem CID 45038437) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 7-(4-bromobutoxy)-4aH-quinolin-2-one.

Molecular Properties

Compound Name7-(4-bromobutoxy)-4aH-quinolin-2-one
PubChem CID45038437
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name7-(4-bromobutoxy)-4aH-quinolin-2-one
SMILESO=C1C=CC2C=CC(OCCCCBr)=CC2=N1
InChIInChI=1S/C13H14BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9-10H,1-2,7-8H2
InChIKeyUHIDITNEOFIHOH-UHFFFAOYSA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.79
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

5-(4-Bromobutoxy)indol-2-one
CID 141205025
5-(3-Bromopropoxy)indol-2-one
CID 141205026
7-(3-bromopropoxy)-4aH-quinolin-2-one
CID 45038463
6-methoxy-4aH-quinolin-2-one
CID 71650454
7-(4-bromobutoxy)-3H-quinolin-2-one
CID 71776562
7-(3-bromopropoxy)-3H-quinolin-2-one
CID 71776584
6-ethoxy-4-methyl-4aH-quinolin-2-one
CID 76851551
4-ethoxy-6-methoxy-4aH-quinolin-2-one
CID 78261724
6-methoxy-4-propoxy-4aH-quinolin-2-one
CID 78261725

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromobutoxy)-4aH-quinolin-2-one?
The IUPAC name of 7-(4-bromobutoxy)-4aH-quinolin-2-one (CID 45038437) is 7-(4-bromobutoxy)-4aH-quinolin-2-one.
What is the SMILES notation for 7-(4-bromobutoxy)-4aH-quinolin-2-one?
The canonical SMILES for 7-(4-bromobutoxy)-4aH-quinolin-2-one is O=C1C=CC2C=CC(OCCCCBr)=CC2=N1.
What is the InChIKey of 7-(4-bromobutoxy)-4aH-quinolin-2-one?
The InChIKey is UHIDITNEOFIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3-6,9-10H,1-2,7-8H2.
What are the key properties of 7-(4-bromobutoxy)-4aH-quinolin-2-one?
7-(4-bromobutoxy)-4aH-quinolin-2-one has a molecular weight of 296.16 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromobutoxy)-4aH-quinolin-2-one is sourced from PubChem (CID 45038437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).