3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine

C22H16N6 — CID 13090123

IUPAC3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine
SMILESNC1=N/C(=N\c2cccc(/N=C3\N=C(N)c4ccccc43)c2)c2ccccc21
InChIInChI=1S/C22H16N6/c23-19-15-8-1-3-10-17(15)21(27-19)25-13-6-5-7-14(12-13)26-22-18-11-4-2-9-16(18)20(24)28-22/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyNBEUSQYGTMDEEJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.28
Rot. Bonds2

About 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine

3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine (PubChem CID 13090123) has the molecular formula C22H16N6 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine.

Molecular Properties

Compound Name3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine
PubChem CID13090123
Molecular FormulaC22H16N6
Molecular Weight364.41 g/mol
Exact Mass364.14
IUPAC Name3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine
SMILESNC1=N/C(=N\c2cccc(/N=C3\N=C(N)c4ccccc43)c2)c2ccccc21
InChIInChI=1S/C22H16N6/c23-19-15-8-1-3-10-17(15)21(27-19)25-13-6-5-7-14(12-13)26-22-18-11-4-2-9-16(18)20(24)28-22/h1-12H,(H2,23,25,27)(H2,24,26,28)
InChIKeyNBEUSQYGTMDEEJ-UHFFFAOYSA-N
XLogP3.28
TPSA101.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine?
The IUPAC name of 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine (CID 13090123) is 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine.
What is the SMILES notation for 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine?
The canonical SMILES for 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine is NC1=N/C(=N\c2cccc(/N=C3\N=C(N)c4ccccc43)c2)c2ccccc21.
What is the InChIKey of 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine?
The InChIKey is NBEUSQYGTMDEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6/c23-19-15-8-1-3-10-17(15)21(27-19)25-13-6-5-7-14(12-13)26-22-18-11-4-2-9-16(18)20(24)28-22/h1-12H,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine?
3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine has a molecular weight of 364.41 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-aminoisoindol-1-ylidene)amino]phenyl]iminoisoindol-1-amine is sourced from PubChem (CID 13090123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).