methyl 3-(cinnolin-4-ylamino)propanoate

C12H13N3O2 — CID 63588842

IUPACmethyl 3-(cinnolin-4-ylamino)propanoate
SMILESCOC(=O)CCNc1cnnc2ccccc12
InChIInChI=1S/C12H13N3O2/c1-17-12(16)6-7-13-11-8-14-15-10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyKFEHNMRYCGXXBT-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.60
Rot. Bonds4

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

methyl 3-(cinnolin-4-ylamino)propanoate (PubChem CID 63588842) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is methyl 3-(cinnolin-4-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(cinnolin-4-ylamino)propanoate
PubChem CID63588842
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Namemethyl 3-(cinnolin-4-ylamino)propanoate
SMILESCOC(=O)CCNc1cnnc2ccccc12
InChIInChI=1S/C12H13N3O2/c1-17-12(16)6-7-13-11-8-14-15-10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyKFEHNMRYCGXXBT-UHFFFAOYSA-N
XLogP1.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cinnolin-4-ylamino)-2-methylbutanoic acid
CID 80539553
methyl 3-(cinnolin-4-ylamino)butanoate
CID 114283867
methyl 3-(2-methylanilino)propanoate
CID 12805940
N-(3-chlorobutyl)cinnolin-4-amine
CID 65028318
3-(cinnolin-4-ylamino)-2-hydroxypropanamide
CID 114153484
2-[(cinnolin-4-ylamino)methyl]butanoic acid
CID 65226536
N-(4-chlorobutyl)cinnolin-4-amine
CID 106845043
methyl 3-(1,2,4-benzotriazin-3-ylamino)propanoate
CID 103204118
N-(7-methyloctyl)cinnolin-4-amine
CID 107816241
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
N-(5,5,5-trifluoropentyl)cinnolin-4-amine
CID 115520682
N-[2-(2,2,2-trifluoroethoxy)ethyl]cinnolin-4-amine
CID 63827735

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cinnolin-4-ylamino)propanoate?
The IUPAC name of methyl 3-(cinnolin-4-ylamino)propanoate (CID 63588842) is methyl 3-(cinnolin-4-ylamino)propanoate.
What is the SMILES notation for methyl 3-(cinnolin-4-ylamino)propanoate?
The canonical SMILES for methyl 3-(cinnolin-4-ylamino)propanoate is COC(=O)CCNc1cnnc2ccccc12.
What is the InChIKey of methyl 3-(cinnolin-4-ylamino)propanoate?
The InChIKey is KFEHNMRYCGXXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-12(16)6-7-13-11-8-14-15-10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,13,15).
What are the key properties of methyl 3-(cinnolin-4-ylamino)propanoate?
methyl 3-(cinnolin-4-ylamino)propanoate has a molecular weight of 231.26 g/mol, XLogP of 1.60, 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)propanoate is sourced from PubChem (CID 63588842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).