(1-benzoylpyrrolidin-2-ylidene)cyanamide

C12H11N3O — CID 793954

IUPAC(1-benzoylpyrrolidin-2-ylidene)cyanamide
SMILESN#C/N=C1\CCCN1C(=O)c1ccccc1
InChIInChI=1S/C12H11N3O/c13-9-14-11-7-4-8-15(11)12(16)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2/b14-11+
InChIKeyRTDIEACDIPBELC-SDNWHVSQSA-N
MW213.24 g/mol
LogP1.80
Rot. Bonds1

About (1-benzoylpyrrolidin-2-ylidene)cyanamide

(1-benzoylpyrrolidin-2-ylidene)cyanamide (PubChem CID 793954) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (1-benzoylpyrrolidin-2-ylidene)cyanamide.

Molecular Properties

Compound Name(1-benzoylpyrrolidin-2-ylidene)cyanamide
PubChem CID793954
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(1-benzoylpyrrolidin-2-ylidene)cyanamide
SMILESN#C/N=C1\CCCN1C(=O)c1ccccc1
InChIInChI=1S/C12H11N3O/c13-9-14-11-7-4-8-15(11)12(16)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2/b14-11+
InChIKeyRTDIEACDIPBELC-SDNWHVSQSA-N
XLogP1.80
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzoylpyrrolidin-2-ylidene)cyanamide?
The IUPAC name of (1-benzoylpyrrolidin-2-ylidene)cyanamide (CID 793954) is (1-benzoylpyrrolidin-2-ylidene)cyanamide.
What is the SMILES notation for (1-benzoylpyrrolidin-2-ylidene)cyanamide?
The canonical SMILES for (1-benzoylpyrrolidin-2-ylidene)cyanamide is N#C/N=C1\CCCN1C(=O)c1ccccc1.
What is the InChIKey of (1-benzoylpyrrolidin-2-ylidene)cyanamide?
The InChIKey is RTDIEACDIPBELC-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H11N3O/c13-9-14-11-7-4-8-15(11)12(16)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2/b14-11+.
What are the key properties of (1-benzoylpyrrolidin-2-ylidene)cyanamide?
(1-benzoylpyrrolidin-2-ylidene)cyanamide has a molecular weight of 213.24 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylpyrrolidin-2-ylidene)cyanamide is sourced from PubChem (CID 793954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).