2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide

C9H12N4O2 — CID 3557271

IUPAC2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide
SMILESN#CCC(=O)NCCCNC(=O)CC#N
InChIInChI=1S/C9H12N4O2/c10-4-2-8(14)12-6-1-7-13-9(15)3-5-11/h1-3,6-7H2,(H,12,14)(H,13,15)
InChIKeyFCDOFDSBMDJTFN-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.56
Rot. Bonds6

About 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide

2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide (PubChem CID 3557271) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide
PubChem CID3557271
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide
SMILESN#CCC(=O)NCCCNC(=O)CC#N
InChIInChI=1S/C9H12N4O2/c10-4-2-8(14)12-6-1-7-13-9(15)3-5-11/h1-3,6-7H2,(H,12,14)(H,13,15)
InChIKeyFCDOFDSBMDJTFN-UHFFFAOYSA-N
XLogP-0.56
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide?
The IUPAC name of 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide (CID 3557271) is 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide is N#CCC(=O)NCCCNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide?
The InChIKey is FCDOFDSBMDJTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c10-4-2-8(14)12-6-1-7-13-9(15)3-5-11/h1-3,6-7H2,(H,12,14)(H,13,15).
What are the key properties of 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide?
2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide has a molecular weight of 208.22 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[(2-cyanoacetyl)amino]propyl]acetamide is sourced from PubChem (CID 3557271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).