[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

C14H14Cl2N4O — CID 6899440

IUPAC[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N/NC(N)=O)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H14Cl2N4O/c1-8-5-10(7-18-19-14(17)21)9(2)20(8)13-6-11(15)3-4-12(13)16/h3-7H,1-2H3,(H3,17,19,21)/b18-7+
InChIKeyJZMHYPUCIWUAKS-CNHKJKLMSA-N
MW325.20 g/mol
LogP3.40
Rot. Bonds3

About [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea

[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (PubChem CID 6899440) has the molecular formula C14H14Cl2N4O and a molecular weight of 325.20 g/mol. Its IUPAC name is [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
PubChem CID6899440
Molecular FormulaC14H14Cl2N4O
Molecular Weight325.20 g/mol
Exact Mass324.05
IUPAC Name[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
SMILESCc1cc(/C=N/NC(N)=O)c(C)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H14Cl2N4O/c1-8-5-10(7-18-19-14(17)21)9(2)20(8)13-6-11(15)3-4-12(13)16/h3-7H,1-2H3,(H3,17,19,21)/b18-7+
InChIKeyJZMHYPUCIWUAKS-CNHKJKLMSA-N
XLogP3.40
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

(2E)-2-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarboxamide
CID 5346477
2-[[1-(2,5-Dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]ethanol
CID 2317547
[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6872805
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135576675
[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea
CID 54598673
[[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878294
[(E)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 6899449
[(Z)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea
CID 5963085
[[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 878062
[[1-(3-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 878885

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The IUPAC name of [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea (CID 6899440) is [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea.
What is the SMILES notation for [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The canonical SMILES for [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is Cc1cc(/C=N/NC(N)=O)c(C)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
The InChIKey is JZMHYPUCIWUAKS-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H14Cl2N4O/c1-8-5-10(7-18-19-14(17)21)9(2)20(8)13-6-11(15)3-4-12(13)16/h3-7H,1-2H3,(H3,17,19,21)/b18-7+.
What are the key properties of [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea?
[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea has a molecular weight of 325.20 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea is sourced from PubChem (CID 6899440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).