3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide

C13H17N5O — CID 77002245

IUPAC3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)c1cnnc2ccccc12
InChIInChI=1S/C13H17N5O/c1-2-18(8-7-13(14)17-19)12-9-15-16-11-6-4-3-5-10(11)12/h3-6,9,19H,2,7-8H2,1H3,(H2,14,17)
InChIKeyBFIBLONWQRZPLJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.59
Rot. Bonds5

About 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide

3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide (PubChem CID 77002245) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide
PubChem CID77002245
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide
SMILESCCN(CCC(N)=NO)c1cnnc2ccccc12
InChIInChI=1S/C13H17N5O/c1-2-18(8-7-13(14)17-19)12-9-15-16-11-6-4-3-5-10(11)12/h3-6,9,19H,2,7-8H2,1H3,(H2,14,17)
InChIKeyBFIBLONWQRZPLJ-UHFFFAOYSA-N
XLogP1.59
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide (CID 77002245) is 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide is CCN(CCC(N)=NO)c1cnnc2ccccc12.
What is the InChIKey of 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is BFIBLONWQRZPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-2-18(8-7-13(14)17-19)12-9-15-16-11-6-4-3-5-10(11)12/h3-6,9,19H,2,7-8H2,1H3,(H2,14,17).
What are the key properties of 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide?
3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 259.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cinnolin-4-yl(ethyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77002245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).