6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile

C18H14ClN3O2 — CID 71859708

IUPAC6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile
SMILESCCOc1ccc(Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)nc1
InChIInChI=1S/C18H14ClN3O2/c1-2-24-15-5-4-14(21-9-15)11-22-10-12(8-20)18(23)16-7-13(19)3-6-17(16)22/h3-7,9-10H,2,11H2,1H3
InChIKeyRDWWXTNJCXMFNQ-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.37
Rot. Bonds4

About 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile

6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 71859708) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile
PubChem CID71859708
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile
SMILESCCOc1ccc(Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)nc1
InChIInChI=1S/C18H14ClN3O2/c1-2-24-15-5-4-14(21-9-15)11-22-10-12(8-20)18(23)16-7-13(19)3-6-17(16)22/h3-7,9-10H,2,11H2,1H3
InChIKeyRDWWXTNJCXMFNQ-UHFFFAOYSA-N
XLogP3.37
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile (CID 71859708) is 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile is CCOc1ccc(Cn2cc(C#N)c(=O)c3cc(Cl)ccc32)nc1.
What is the InChIKey of 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile?
The InChIKey is RDWWXTNJCXMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-2-24-15-5-4-14(21-9-15)11-22-10-12(8-20)18(23)16-7-13(19)3-6-17(16)22/h3-7,9-10H,2,11H2,1H3.
What are the key properties of 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile?
6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 339.78 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(5-ethoxy-2-pyridinyl)methyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 71859708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).