4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol

C17H13BrN2O — CID 126017200

IUPAC4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
SMILESOc1ccc(/N=C/c2cccn2-c2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrN2O/c18-13-3-1-4-15(11-13)20-10-2-5-16(20)12-19-14-6-8-17(21)9-7-14/h1-12,21H/b19-12+
InChIKeyCNHOKGAEGGEPNY-XDHOZWIPSA-N
MW341.21 g/mol
LogP4.70
Rot. Bonds3

About 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol

4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol (PubChem CID 126017200) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol.

Molecular Properties

Compound Name4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
PubChem CID126017200
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol
SMILESOc1ccc(/N=C/c2cccn2-c2cccc(Br)c2)cc1
InChIInChI=1S/C17H13BrN2O/c18-13-3-1-4-15(11-13)20-10-2-5-16(20)12-19-14-6-8-17(21)9-7-14/h1-12,21H/b19-12+
InChIKeyCNHOKGAEGGEPNY-XDHOZWIPSA-N
XLogP4.70
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.70
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-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol?
The IUPAC name of 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol (CID 126017200) is 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol.
What is the SMILES notation for 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol?
The canonical SMILES for 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol is Oc1ccc(/N=C/c2cccn2-c2cccc(Br)c2)cc1.
What is the InChIKey of 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol?
The InChIKey is CNHOKGAEGGEPNY-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-13-3-1-4-15(11-13)20-10-2-5-16(20)12-19-14-6-8-17(21)9-7-14/h1-12,21H/b19-12+.
What are the key properties of 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol?
4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol has a molecular weight of 341.21 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]phenol is sourced from PubChem (CID 126017200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).