3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol

C18H16N2O — CID 50855881

IUPAC3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol
SMILESCc1ccc(/C=N/c2cccc(O)c2)n1-c1ccccc1
InChIInChI=1S/C18H16N2O/c1-14-10-11-17(20(14)16-7-3-2-4-8-16)13-19-15-6-5-9-18(21)12-15/h2-13,21H,1H3/b19-13+
InChIKeyWPDCOCPITGCWMH-CPNJWEJPSA-N
MW276.34 g/mol
LogP4.24
Rot. Bonds3

About 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol

3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol (PubChem CID 50855881) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol.

Molecular Properties

Compound Name3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol
PubChem CID50855881
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol
SMILESCc1ccc(/C=N/c2cccc(O)c2)n1-c1ccccc1
InChIInChI=1S/C18H16N2O/c1-14-10-11-17(20(14)16-7-3-2-4-8-16)13-19-15-6-5-9-18(21)12-15/h2-13,21H,1H3/b19-13+
InChIKeyWPDCOCPITGCWMH-CPNJWEJPSA-N
XLogP4.24
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.24
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 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol?
The IUPAC name of 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol (CID 50855881) is 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol.
What is the SMILES notation for 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol?
The canonical SMILES for 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol is Cc1ccc(/C=N/c2cccc(O)c2)n1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol?
The InChIKey is WPDCOCPITGCWMH-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H16N2O/c1-14-10-11-17(20(14)16-7-3-2-4-8-16)13-19-15-6-5-9-18(21)12-15/h2-13,21H,1H3/b19-13+.
What are the key properties of 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol?
3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol has a molecular weight of 276.34 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol is sourced from PubChem (CID 50855881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).