N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide

C16H15ClN4O — CID 5346117

IUPACN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
SMILESCc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O/c1-11-9-13(10-19-20-16(22)7-8-18)12(2)21(11)15-5-3-14(17)4-6-15/h3-6,9-10H,7H2,1-2H3,(H,20,22)/b19-10+
InChIKeyIVAQZARNFAWIEO-VXLYETTFSA-N
MW314.78 g/mol
LogP3.11
Rot. Bonds4

About N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide

N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide (PubChem CID 5346117) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
PubChem CID5346117
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC NameN-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
SMILESCc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4O/c1-11-9-13(10-19-20-16(22)7-8-18)12(2)21(11)15-5-3-14(17)4-6-15/h3-6,9-10H,7H2,1-2H3,(H,20,22)/b19-10+
InChIKeyIVAQZARNFAWIEO-VXLYETTFSA-N
XLogP3.11
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide (CID 5346117) is N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide is Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The InChIKey is IVAQZARNFAWIEO-VXLYETTFSA-N. The full InChI is InChI=1S/C16H15ClN4O/c1-11-9-13(10-19-20-16(22)7-8-18)12(2)21(11)15-5-3-14(17)4-6-15/h3-6,9-10H,7H2,1-2H3,(H,20,22)/b19-10+.
What are the key properties of N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide has a molecular weight of 314.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 5346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).