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N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide

C11H12N4O2 — CID 168523403

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(CNC(N)=O)cc1
InChIInChI=1S/C11H12N4O2/c12-6-5-10(16)15-9-3-1-8(2-4-9)7-14-11(13)17/h1-4H,5,7H2,(H,15,16)(H3,13,14,17)
InChIKeyMBUQSCBHEXHFKA-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.71
Rot. Bonds4

About N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide

N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide (PubChem CID 168523403) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
PubChem CID168523403
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC NameN-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(CNC(N)=O)cc1
InChIInChI=1S/C11H12N4O2/c12-6-5-10(16)15-9-3-1-8(2-4-9)7-14-11(13)17/h1-4H,5,7H2,(H,15,16)(H3,13,14,17)
InChIKeyMBUQSCBHEXHFKA-UHFFFAOYSA-N
XLogP0.71
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide (CID 168523403) is N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(CNC(N)=O)cc1.
What is the InChIKey of N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide?
The InChIKey is MBUQSCBHEXHFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c12-6-5-10(16)15-9-3-1-8(2-4-9)7-14-11(13)17/h1-4H,5,7H2,(H,15,16)(H3,13,14,17).
What are the key properties of N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide?
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide has a molecular weight of 232.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168523403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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