butyl cinnoline-4-carboximidate

C13H15N3O — CID 70454798

IUPACbutyl cinnoline-4-carboximidate
SMILES[H]/N=C(\OCCCC)c1cnnc2ccccc12
InChIInChI=1S/C13H15N3O/c1-2-3-8-17-13(14)11-9-15-16-12-7-5-4-6-10(11)12/h4-7,9,14H,2-3,8H2,1H3/b14-13-
InChIKeyFPRQDXTZIIVBJK-YPKPFQOOSA-N
MW229.28 g/mol
LogP2.77
Rot. Bonds4

About butyl cinnoline-4-carboximidate

butyl cinnoline-4-carboximidate (PubChem CID 70454798) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is butyl cinnoline-4-carboximidate.

Molecular Properties

Compound Namebutyl cinnoline-4-carboximidate
PubChem CID70454798
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Namebutyl cinnoline-4-carboximidate
SMILES[H]/N=C(\OCCCC)c1cnnc2ccccc12
InChIInChI=1S/C13H15N3O/c1-2-3-8-17-13(14)11-9-15-16-12-7-5-4-6-10(11)12/h4-7,9,14H,2-3,8H2,1H3/b14-13-
InChIKeyFPRQDXTZIIVBJK-YPKPFQOOSA-N
XLogP2.77
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

decyl 2-nitrobenzenecarboximidate
CID 11722704
2-propoxyquinoline-4-carboximidamide
CID 63885122
butyl 5-methylfuran-2-carboximidate
CID 141409949
4-butoxyquinoline-3-carboxylic acid
CID 61339357
4-ethylcinnoline
CID 54530021
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
4-[2-(diethylamino)ethoxy]quinoline-3-carboximidamide
CID 61104595
4-hexoxy-N'-hydroxyquinoline-3-carboximidamide
CID 43669911
2-(2-propoxyethoxy)quinoline-4-carboximidamide
CID 63883975
4-[methyl(pentyl)amino]quinoline-3-carboximidamide
CID 43669819
2-butoxy-3-methylbenzenecarboximidamide
CID 107110644
2-ethoxyethyl 2-hydroxybenzenecarboximidate
CID 137099078

Frequently Asked Questions

What is the IUPAC name of butyl cinnoline-4-carboximidate?
The IUPAC name of butyl cinnoline-4-carboximidate (CID 70454798) is butyl cinnoline-4-carboximidate.
What is the SMILES notation for butyl cinnoline-4-carboximidate?
The canonical SMILES for butyl cinnoline-4-carboximidate is [H]/N=C(\OCCCC)c1cnnc2ccccc12.
What is the InChIKey of butyl cinnoline-4-carboximidate?
The InChIKey is FPRQDXTZIIVBJK-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-3-8-17-13(14)11-9-15-16-12-7-5-4-6-10(11)12/h4-7,9,14H,2-3,8H2,1H3/b14-13-.
What are the key properties of butyl cinnoline-4-carboximidate?
butyl cinnoline-4-carboximidate has a molecular weight of 229.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl cinnoline-4-carboximidate is sourced from PubChem (CID 70454798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).