3-butyl-4-chlorocinnoline

C12H13ClN2 — CID 19595374

IUPAC3-butyl-4-chlorocinnoline
SMILESCCCCc1nnc2ccccc2c1Cl
InChIInChI=1S/C12H13ClN2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-15-11/h4-6,8H,2-3,7H2,1H3
InChIKeyKBHBALUZFHWIOP-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.63
Rot. Bonds3

About 3-butyl-4-chlorocinnoline

3-butyl-4-chlorocinnoline (PubChem CID 19595374) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-butyl-4-chlorocinnoline.

Molecular Properties

Compound Name3-butyl-4-chlorocinnoline
PubChem CID19595374
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name3-butyl-4-chlorocinnoline
SMILESCCCCc1nnc2ccccc2c1Cl
InChIInChI=1S/C12H13ClN2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-15-11/h4-6,8H,2-3,7H2,1H3
InChIKeyKBHBALUZFHWIOP-UHFFFAOYSA-N
XLogP3.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-chlorocinnoline?
The IUPAC name of 3-butyl-4-chlorocinnoline (CID 19595374) is 3-butyl-4-chlorocinnoline.
What is the SMILES notation for 3-butyl-4-chlorocinnoline?
The canonical SMILES for 3-butyl-4-chlorocinnoline is CCCCc1nnc2ccccc2c1Cl.
What is the InChIKey of 3-butyl-4-chlorocinnoline?
The InChIKey is KBHBALUZFHWIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-2-3-7-11-12(13)9-6-4-5-8-10(9)14-15-11/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 3-butyl-4-chlorocinnoline?
3-butyl-4-chlorocinnoline has a molecular weight of 220.70 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-chlorocinnoline is sourced from PubChem (CID 19595374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).