butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate

C14H16N2O3 — CID 166812528

IUPACbutyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
SMILESCCCCOC(=O)Cc1n[nH]c2ccccc2c1=O
InChIInChI=1S/C14H16N2O3/c1-2-3-8-19-13(17)9-12-14(18)10-6-4-5-7-11(10)15-16-12/h4-7H,2-3,8-9H2,1H3,(H,15,18)
InChIKeyXEXBQNCPABXYSL-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.81
Rot. Bonds5

About butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate

butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate (PubChem CID 166812528) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
PubChem CID166812528
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebutyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
SMILESCCCCOC(=O)Cc1n[nH]c2ccccc2c1=O
InChIInChI=1S/C14H16N2O3/c1-2-3-8-19-13(17)9-12-14(18)10-6-4-5-7-11(10)15-16-12/h4-7H,2-3,8-9H2,1H3,(H,15,18)
InChIKeyXEXBQNCPABXYSL-UHFFFAOYSA-N
XLogP1.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-oxo-1H-cinnolin-3-yl)acetate
CID 147584818
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
butyl 4-(1H-indazole-3-carbonylamino)benzoate
CID 16866357
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 9143309
3-(phenoxymethyl)-1H-cinnolin-4-one
CID 15195548
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
hexyl 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 102076314
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
octyl 2-phenylacetate;oxophosphanium
CID 160645862
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951

Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate?
The IUPAC name of butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate (CID 166812528) is butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate.
What is the SMILES notation for butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate?
The canonical SMILES for butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate is CCCCOC(=O)Cc1n[nH]c2ccccc2c1=O.
What is the InChIKey of butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate?
The InChIKey is XEXBQNCPABXYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-8-19-13(17)9-12-14(18)10-6-4-5-7-11(10)15-16-12/h4-7H,2-3,8-9H2,1H3,(H,15,18).
What are the key properties of butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate?
butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate has a molecular weight of 260.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-oxo-1H-cinnolin-3-yl)acetate is sourced from PubChem (CID 166812528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).