3-imino-6-phenoxybenzo[f]isoindol-1-amine

C18H13N3O — CID 163406159

IUPAC3-imino-6-phenoxybenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(Oc4ccccc4)cc3cc21
InChIInChI=1S/C18H13N3O/c19-17-15-9-11-6-7-14(22-13-4-2-1-3-5-13)8-12(11)10-16(15)18(20)21-17/h1-10H,(H3,19,20,21)
InChIKeyFPYKUVHBEOARIR-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.68
Rot. Bonds2

About 3-imino-6-phenoxybenzo[f]isoindol-1-amine

3-imino-6-phenoxybenzo[f]isoindol-1-amine (PubChem CID 163406159) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-imino-6-phenoxybenzo[f]isoindol-1-amine.

Molecular Properties

Compound Name3-imino-6-phenoxybenzo[f]isoindol-1-amine
PubChem CID163406159
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name3-imino-6-phenoxybenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(Oc4ccccc4)cc3cc21
InChIInChI=1S/C18H13N3O/c19-17-15-9-11-6-7-14(22-13-4-2-1-3-5-13)8-12(11)10-16(15)18(20)21-17/h1-10H,(H3,19,20,21)
InChIKeyFPYKUVHBEOARIR-UHFFFAOYSA-N
XLogP3.68
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-imino-6-phenoxybenzo[f]isoindol-1-amine?
The IUPAC name of 3-imino-6-phenoxybenzo[f]isoindol-1-amine (CID 163406159) is 3-imino-6-phenoxybenzo[f]isoindol-1-amine.
What is the SMILES notation for 3-imino-6-phenoxybenzo[f]isoindol-1-amine?
The canonical SMILES for 3-imino-6-phenoxybenzo[f]isoindol-1-amine is [H]/N=C1\N=C(N)c2cc3ccc(Oc4ccccc4)cc3cc21.
What is the InChIKey of 3-imino-6-phenoxybenzo[f]isoindol-1-amine?
The InChIKey is FPYKUVHBEOARIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c19-17-15-9-11-6-7-14(22-13-4-2-1-3-5-13)8-12(11)10-16(15)18(20)21-17/h1-10H,(H3,19,20,21).
What are the key properties of 3-imino-6-phenoxybenzo[f]isoindol-1-amine?
3-imino-6-phenoxybenzo[f]isoindol-1-amine has a molecular weight of 287.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-6-phenoxybenzo[f]isoindol-1-amine is sourced from PubChem (CID 163406159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).