methyl 3-(cinnolin-4-ylamino)butanoate

C13H15N3O2 — CID 114283867

IUPACmethyl 3-(cinnolin-4-ylamino)butanoate
SMILESCOC(=O)CC(C)Nc1cnnc2ccccc12
InChIInChI=1S/C13H15N3O2/c1-9(7-13(17)18-2)15-12-8-14-16-11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyGUKGHXQADZPHBT-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.99
Rot. Bonds4

About methyl 3-(cinnolin-4-ylamino)butanoate

methyl 3-(cinnolin-4-ylamino)butanoate (PubChem CID 114283867) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-(cinnolin-4-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(cinnolin-4-ylamino)butanoate
PubChem CID114283867
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 3-(cinnolin-4-ylamino)butanoate
SMILESCOC(=O)CC(C)Nc1cnnc2ccccc12
InChIInChI=1S/C13H15N3O2/c1-9(7-13(17)18-2)15-12-8-14-16-11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,15,16)
InChIKeyGUKGHXQADZPHBT-UHFFFAOYSA-N
XLogP1.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cinnolin-4-ylamino)butanoate?
The IUPAC name of methyl 3-(cinnolin-4-ylamino)butanoate (CID 114283867) is methyl 3-(cinnolin-4-ylamino)butanoate.
What is the SMILES notation for methyl 3-(cinnolin-4-ylamino)butanoate?
The canonical SMILES for methyl 3-(cinnolin-4-ylamino)butanoate is COC(=O)CC(C)Nc1cnnc2ccccc12.
What is the InChIKey of methyl 3-(cinnolin-4-ylamino)butanoate?
The InChIKey is GUKGHXQADZPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(7-13(17)18-2)15-12-8-14-16-11-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 3-(cinnolin-4-ylamino)butanoate?
methyl 3-(cinnolin-4-ylamino)butanoate has a molecular weight of 245.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cinnolin-4-ylamino)butanoate is sourced from PubChem (CID 114283867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).