N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide

C10H12N4O2 — CID 106391158

IUPACN'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide
SMILESN#CCNC(=O)C(=O)NCCn1cccc1
InChIInChI=1S/C10H12N4O2/c11-3-4-12-9(15)10(16)13-5-8-14-6-1-2-7-14/h1-2,6-7H,4-5,8H2,(H,12,15)(H,13,16)
InChIKeyDZSXWGOOOZFBEP-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.76
Rot. Bonds4

About N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide

N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide (PubChem CID 106391158) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide
PubChem CID106391158
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC NameN'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide
SMILESN#CCNC(=O)C(=O)NCCn1cccc1
InChIInChI=1S/C10H12N4O2/c11-3-4-12-9(15)10(16)13-5-8-14-6-1-2-7-14/h1-2,6-7H,4-5,8H2,(H,12,15)(H,13,16)
InChIKeyDZSXWGOOOZFBEP-UHFFFAOYSA-N
XLogP-0.76
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(2-pyrrol-1-ylethyl)acetamide
CID 103716164
2-cyano-2-phenyl-N-(2-pyrrol-1-ylethyl)acetamide
CID 106391157
2-hydroxy-2-methyl-N-(2-pyrrol-1-ylethyl)propanamide
CID 106509780
2-(4-cyanophenyl)-N-(2-pyrrol-1-ylethyl)acetamide
CID 103725457
4-oxo-N-(2-pyrrol-1-ylethyl)pentanamide
CID 103846233
1-butyl-3-(2-pyrrol-1-ylethyl)urea
CID 103740925
1,1-diethyl-3-(2-pyrrol-1-ylethyl)urea
CID 103731722
N-methyl-2-pyrrol-1-ylethanamine
CID 59730499
3-amino-2-methyl-N-(2-pyrrol-1-ylethyl)butanamide
CID 106391137
N'-[4-(4-methoxyphenyl)sulfanylphenyl]-N-(2-pyrrol-1-ylethyl)oxamide
CID 99714030
2-(tert-butylamino)-N-(2-pyrrol-1-ylethyl)acetamide
CID 103725431
2-amino-3,3-dimethyl-N-(2-pyrrol-1-ylethyl)butanamide
CID 106390962

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide?
The IUPAC name of N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide (CID 106391158) is N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide.
What is the SMILES notation for N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide?
The canonical SMILES for N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide is N#CCNC(=O)C(=O)NCCn1cccc1.
What is the InChIKey of N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide?
The InChIKey is DZSXWGOOOZFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c11-3-4-12-9(15)10(16)13-5-8-14-6-1-2-7-14/h1-2,6-7H,4-5,8H2,(H,12,15)(H,13,16).
What are the key properties of N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide?
N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide has a molecular weight of 220.23 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N-(2-pyrrol-1-ylethyl)oxamide is sourced from PubChem (CID 106391158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).