2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C16H14Cl2N4O — CID 878172

IUPAC2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(C=NNC(=O)CC#N)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c1-10-7-12(9-20-21-16(23)5-6-19)11(2)22(10)13-3-4-14(17)15(18)8-13/h3-4,7-9H,5H2,1-2H3,(H,21,23)
InChIKeyGYECZSJVBLTVFM-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.76
Rot. Bonds4

About 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 878172) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID878172
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(C=NNC(=O)CC#N)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c1-10-7-12(9-20-21-16(23)5-6-19)11(2)22(10)13-3-4-14(17)15(18)8-13/h3-4,7-9H,5H2,1-2H3,(H,21,23)
InChIKeyGYECZSJVBLTVFM-UHFFFAOYSA-N
XLogP3.76
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.76
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 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 878172) is 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(C=NNC(=O)CC#N)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is GYECZSJVBLTVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c1-10-7-12(9-20-21-16(23)5-6-19)11(2)22(10)13-3-4-14(17)15(18)8-13/h3-4,7-9H,5H2,1-2H3,(H,21,23).
What are the key properties of 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 349.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 878172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).