2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide

C9H15N4O+ — CID 7258441

IUPAC2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESC[NH+]1CCC(=NNC(=O)CC#N)CC1
InChIInChI=1S/C9H14N4O/c1-13-6-3-8(4-7-13)11-12-9(14)2-5-10/h2-4,6-7H2,1H3,(H,12,14)/p+1
InChIKeyIKMOIJQWFDSMBZ-UHFFFAOYSA-O
MW195.25 g/mol
LogP-1.32
Rot. Bonds2

About 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide

2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide (PubChem CID 7258441) has the molecular formula C9H15N4O+ and a molecular weight of 195.25 g/mol. Its IUPAC name is 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide
PubChem CID7258441
Molecular FormulaC9H15N4O+
Molecular Weight195.25 g/mol
Exact Mass195.12
IUPAC Name2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESC[NH+]1CCC(=NNC(=O)CC#N)CC1
InChIInChI=1S/C9H14N4O/c1-13-6-3-8(4-7-13)11-12-9(14)2-5-10/h2-4,6-7H2,1H3,(H,12,14)/p+1
InChIKeyIKMOIJQWFDSMBZ-UHFFFAOYSA-O
XLogP-1.32
TPSA69.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide?
The IUPAC name of 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide (CID 7258441) is 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide?
The canonical SMILES for 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide is C[NH+]1CCC(=NNC(=O)CC#N)CC1.
What is the InChIKey of 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide?
The InChIKey is IKMOIJQWFDSMBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N4O/c1-13-6-3-8(4-7-13)11-12-9(14)2-5-10/h2-4,6-7H2,1H3,(H,12,14)/p+1.
What are the key properties of 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide?
2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide has a molecular weight of 195.25 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1-methylpiperidin-1-ium-4-ylidene)amino]acetamide is sourced from PubChem (CID 7258441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).