1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

C12H11ClN4O — CID 135770476

IUPAC1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESO=C(N/N=C/c1ccc[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKeyROGXUQMANPMNEH-OVCLIPMQSA-N
MW262.70 g/mol
LogP2.82
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (PubChem CID 135770476) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
PubChem CID135770476
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESO=C(N/N=C/c1ccc[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN4O/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKeyROGXUQMANPMNEH-OVCLIPMQSA-N
XLogP2.82
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-(4-Chlorophenyl)-N'-(2-pyridinylmethyl)urea
CID 853195
Hydrazinecarbothioamide, N-phenyl-2-(1H-pyrrol-2-ylmethylene)-
CID 135560366
Hydrazinecarboxamide, N-phenyl-2-(1H-pyrrol-2-ylmethylene)-
CID 135472531
N-(4-chlorophenyl)-N'-[(1-methyl-1H-pyrrol-2-yl)methyl]urea
CID 3241884
N-(4-chlorophenyl)-N'-[2-(2-pyridinyl)ethyl]urea
CID 12237084
N1-(4-chlorophenyl)-2-[imino(2-pyridyl)methyl]hydrazine-1-carboxamide
CID 9580417
1-(4-Chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]urea
CID 2321545
1-(4-chlorophenyl)-3-[(E)-2-pyridylmethyleneamino]thiourea
CID 9571484
(E)-N-(4-chlorophenyl)-2-(6,7-dihydro-1H-indol-4(5H)-ylidene)hydrazinecarboxamide
CID 135967831
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)-
CID 9589535
Hydrazinecarboxamide, N-(3-chlorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)-
CID 9589541
Hydrazinecarboxamide, 2-((1-methyl-1H-pyrrol-2-yl)methylene)-N-phenyl-
CID 9589549

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (CID 135770476) is 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is O=C(N/N=C/c1ccc[nH]1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The InChIKey is ROGXUQMANPMNEH-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-9-3-5-10(6-4-9)16-12(18)17-15-8-11-2-1-7-14-11/h1-8,14H,(H2,16,17,18)/b15-8+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea has a molecular weight of 262.70 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is sourced from PubChem (CID 135770476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).