6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile

C14H13BrN2O2 — CID 99788507

IUPAC6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile
SMILESCOCCCn1cc(C#N)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C14H13BrN2O2/c1-19-6-2-5-17-9-10(8-16)14(18)12-7-11(15)3-4-13(12)17/h3-4,7,9H,2,5-6H2,1H3
InChIKeyHNYQKCMARGFFOG-UHFFFAOYSA-N
MW321.17 g/mol
LogP2.67
Rot. Bonds4

About 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile

6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile (PubChem CID 99788507) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile
PubChem CID99788507
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile
SMILESCOCCCn1cc(C#N)c(=O)c2cc(Br)ccc21
InChIInChI=1S/C14H13BrN2O2/c1-19-6-2-5-17-9-10(8-16)14(18)12-7-11(15)3-4-13(12)17/h3-4,7,9H,2,5-6H2,1H3
InChIKeyHNYQKCMARGFFOG-UHFFFAOYSA-N
XLogP2.67
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile (CID 99788507) is 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile is COCCCn1cc(C#N)c(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile?
The InChIKey is HNYQKCMARGFFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-19-6-2-5-17-9-10(8-16)14(18)12-7-11(15)3-4-13(12)17/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile?
6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile has a molecular weight of 321.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(3-methoxypropyl)-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 99788507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).