2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide

C12H16N4O — CID 79104425

IUPAC2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1ccc(C(N)C2CC2)c1
InChIInChI=1S/C12H16N4O/c13-4-5-15-11(17)8-16-6-3-10(7-16)12(14)9-1-2-9/h3,6-7,9,12H,1-2,5,8,14H2,(H,15,17)
InChIKeyIFMKRKSPPNPLPQ-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.54
Rot. Bonds5

About 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide

2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide (PubChem CID 79104425) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide
PubChem CID79104425
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)Cn1ccc(C(N)C2CC2)c1
InChIInChI=1S/C12H16N4O/c13-4-5-15-11(17)8-16-6-3-10(7-16)12(14)9-1-2-9/h3,6-7,9,12H,1-2,5,8,14H2,(H,15,17)
InChIKeyIFMKRKSPPNPLPQ-UHFFFAOYSA-N
XLogP0.54
TPSA83.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide (CID 79104425) is 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide is N#CCNC(=O)Cn1ccc(C(N)C2CC2)c1.
What is the InChIKey of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide?
The InChIKey is IFMKRKSPPNPLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-4-5-15-11(17)8-16-6-3-10(7-16)12(14)9-1-2-9/h3,6-7,9,12H,1-2,5,8,14H2,(H,15,17).
What are the key properties of 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide?
2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide has a molecular weight of 232.29 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[amino(cyclopropyl)methyl]pyrrol-1-yl]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 79104425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).