1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea

C18H14BrClN4O — CID 126015964

IUPAC1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
SMILESO=C(N/N=C/c1cccn1-c1cccc(Br)c1)Nc1ccccc1Cl
InChIInChI=1S/C18H14BrClN4O/c19-13-5-3-6-14(11-13)24-10-4-7-15(24)12-21-23-18(25)22-17-9-2-1-8-16(17)20/h1-12H,(H2,22,23,25)/b21-12+
InChIKeyDWYKSBXPAQGJQZ-CIAFOILYSA-N
MW417.69 g/mol
LogP5.05
Rot. Bonds4

About 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea

1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea (PubChem CID 126015964) has the molecular formula C18H14BrClN4O and a molecular weight of 417.69 g/mol. Its IUPAC name is 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
PubChem CID126015964
Molecular FormulaC18H14BrClN4O
Molecular Weight417.69 g/mol
Exact Mass416.00
IUPAC Name1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
SMILESO=C(N/N=C/c1cccn1-c1cccc(Br)c1)Nc1ccccc1Cl
InChIInChI=1S/C18H14BrClN4O/c19-13-5-3-6-14(11-13)24-10-4-7-15(24)12-21-23-18(25)22-17-9-2-1-8-16(17)20/h1-12H,(H2,22,23,25)/b21-12+
InChIKeyDWYKSBXPAQGJQZ-CIAFOILYSA-N
XLogP5.05
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(4-methoxyphenyl)urea
CID 126019313
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
1-(2-methylphenyl)-3-[(E)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 124548870
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034
1-[1-(3-bromophenyl)pyrrol-2-yl]-N-(2,3-dichlorophenyl)methanimine
CID 126015515
1-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4562034
2-(3-bromophenoxy)-N-[(Z)-(1-naphthalen-2-ylpyrrol-2-yl)methylideneamino]acetamide
CID 21374448
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea (CID 126015964) is 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea is O=C(N/N=C/c1cccn1-c1cccc(Br)c1)Nc1ccccc1Cl.
What is the InChIKey of 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea?
The InChIKey is DWYKSBXPAQGJQZ-CIAFOILYSA-N. The full InChI is InChI=1S/C18H14BrClN4O/c19-13-5-3-6-14(11-13)24-10-4-7-15(24)12-21-23-18(25)22-17-9-2-1-8-16(17)20/h1-12H,(H2,22,23,25)/b21-12+.
What are the key properties of 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea?
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea has a molecular weight of 417.69 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 126015964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).