1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol

C20H15N3O2 — CID 174797418

IUPAC1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol
SMILESOc1ccc(O)n1N=C1C=C/C(=N\c2ccccc2)c2ccccc21
InChIInChI=1S/C20H15N3O2/c24-19-12-13-20(25)23(19)22-18-11-10-17(15-8-4-5-9-16(15)18)21-14-6-2-1-3-7-14/h1-13,24-25H/b21-17+,22-18?
InChIKeyBDCHRAHBVQHIFS-MKXCFFHBSA-N
MW329.36 g/mol
LogP3.84
Rot. Bonds2

About 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol

1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol (PubChem CID 174797418) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol
PubChem CID174797418
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol
SMILESOc1ccc(O)n1N=C1C=C/C(=N\c2ccccc2)c2ccccc21
InChIInChI=1S/C20H15N3O2/c24-19-12-13-20(25)23(19)22-18-11-10-17(15-8-4-5-9-16(15)18)21-14-6-2-1-3-7-14/h1-13,24-25H/b21-17+,22-18?
InChIKeyBDCHRAHBVQHIFS-MKXCFFHBSA-N
XLogP3.84
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol?
The IUPAC name of 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol (CID 174797418) is 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol?
The canonical SMILES for 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol is Oc1ccc(O)n1N=C1C=C/C(=N\c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol?
The InChIKey is BDCHRAHBVQHIFS-MKXCFFHBSA-N. The full InChI is InChI=1S/C20H15N3O2/c24-19-12-13-20(25)23(19)22-18-11-10-17(15-8-4-5-9-16(15)18)21-14-6-2-1-3-7-14/h1-13,24-25H/b21-17+,22-18?.
What are the key properties of 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol?
1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol has a molecular weight of 329.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol is sourced from PubChem (CID 174797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).