4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid

C18H13BrN2O2 — CID 126258705

IUPAC4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cccc2/C=N/c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H13BrN2O2/c19-14-5-7-15(8-6-14)20-12-17-2-1-11-21(17)16-9-3-13(4-10-16)18(22)23/h1-12H,(H,22,23)/b20-12+
InChIKeySKZLSAXEKQETGZ-UDWIEESQSA-N
MW369.22 g/mol
LogP4.69
Rot. Bonds4

About 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid

4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 126258705) has the molecular formula C18H13BrN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID126258705
Molecular FormulaC18H13BrN2O2
Molecular Weight369.22 g/mol
Exact Mass368.02
IUPAC Name4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cccc2/C=N/c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H13BrN2O2/c19-14-5-7-15(8-6-14)20-12-17-2-1-11-21(17)16-9-3-13(4-10-16)18(22)23/h1-12H,(H,22,23)/b20-12+
InChIKeySKZLSAXEKQETGZ-UDWIEESQSA-N
XLogP4.69
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 126258705) is 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cccc2/C=N/c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is SKZLSAXEKQETGZ-UDWIEESQSA-N. The full InChI is InChI=1S/C18H13BrN2O2/c19-14-5-7-15(8-6-14)20-12-17-2-1-11-21(17)16-9-3-13(4-10-16)18(22)23/h1-12H,(H,22,23)/b20-12+.
What are the key properties of 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 369.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromophenyl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126258705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).