[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea

C13H13ClN4O — CID 54598673

IUPAC[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc(Cl)c(-n2cccc2)c1
InChIInChI=1S/C13H13ClN4O/c1-9(16-17-13(15)19)10-4-5-11(14)12(8-10)18-6-2-3-7-18/h2-8H,1H3,(H3,15,17,19)/b16-9+
InChIKeyLJPBPZVMXOSHCQ-CXUHLZMHSA-N
MW276.73 g/mol
LogP2.52
Rot. Bonds3

About [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea

[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea (PubChem CID 54598673) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea
PubChem CID54598673
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc(Cl)c(-n2cccc2)c1
InChIInChI=1S/C13H13ClN4O/c1-9(16-17-13(15)19)10-4-5-11(14)12(8-10)18-6-2-3-7-18/h2-8H,1H3,(H3,15,17,19)/b16-9+
InChIKeyLJPBPZVMXOSHCQ-CXUHLZMHSA-N
XLogP2.52
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(3,4-dichlorophenyl)ethylideneamino]urea
CID 5495611
[(E)-1-(furan-3-yl)ethylideneamino]urea
CID 122235604
N-[1-(4-chlorophenyl)ethylideneamino]-2-pyrrol-1-ylbenzamide
CID 4578193
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
CID 155250087
(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)-N-[(2,6-dichlorophenyl)methoxy]ethanimine
CID 134116366
N-[3-[(Z)-N-(carbamoylamino)-C-methylcarbonimidoyl]phenyl]acetamide
CID 6020603
[1-(3-methoxyphenyl)ethylideneamino]urea
CID 3676916
[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
CID 177464678
[1-(4-tert-butylphenyl)ethylideneamino]urea
CID 5041387
[(Z)-1-pyridin-3-ylethylideneamino]urea
CID 5355222
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]butanediamide
CID 3636545
N-(1-phenylethylideneamino)-2-pyrrol-1-ylbenzamide
CID 5051594

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea?
The IUPAC name of [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea (CID 54598673) is [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea.
What is the SMILES notation for [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea?
The canonical SMILES for [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea is C/C(=N\NC(N)=O)c1ccc(Cl)c(-n2cccc2)c1.
What is the InChIKey of [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea?
The InChIKey is LJPBPZVMXOSHCQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-9(16-17-13(15)19)10-4-5-11(14)12(8-10)18-6-2-3-7-18/h2-8H,1H3,(H3,15,17,19)/b16-9+.
What are the key properties of [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea?
[(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea has a molecular weight of 276.73 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-chloro-3-pyrrol-1-ylphenyl)ethylideneamino]urea is sourced from PubChem (CID 54598673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).