3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine

C17H12N4O — CID 11044596

IUPAC3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine
SMILES[H]/N=C1\N=C(/N=C2\N=C(OC)c3ccccc32)c2ccccc21
InChIInChI=1S/C17H12N4O/c1-22-17-13-9-5-4-8-12(13)16(21-17)20-15-11-7-3-2-6-10(11)14(18)19-15/h2-9,18H,1H3/b18-14-,20-16-
InChIKeyMFGWCQDEOMHGAY-CDJLPWQISA-N
MW288.31 g/mol
LogP2.63
Rot. Bonds

About 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine

3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine (PubChem CID 11044596) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine.

Molecular Properties

Compound Name3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine
PubChem CID11044596
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine
SMILES[H]/N=C1\N=C(/N=C2\N=C(OC)c3ccccc32)c2ccccc21
InChIInChI=1S/C17H12N4O/c1-22-17-13-9-5-4-8-12(13)16(21-17)20-15-11-7-3-2-6-10(11)14(18)19-15/h2-9,18H,1H3/b18-14-,20-16-
InChIKeyMFGWCQDEOMHGAY-CDJLPWQISA-N
XLogP2.63
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,3-Diethoxyisoindol-1-amine
CID 2985018
Sbb040173
CID 12286810
3-Methoxy-1H-isoindol-1-imine
CID 12328983
3-methoxy-3H-isoindol-1-amine
CID 13353217
3-ethoxy-7-fluoro-3H-isoindol-1-amine
CID 151103971
3-methoxy-1H-isoindole
CID 13248800
Lithium [3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-ylidene]azanide
CID 11044595
3-Methoxy-1-phenyl-1H-isoindole
CID 12792470
5-methoxy-1H-2,4-benzodiazepine
CID 12921189
[3-[(3-Methoxyisoindol-1-ylidene)amino]isoindol-1-ylidene]azanide
CID 101540746
2-(Cyclohexylmethoxymethyl)-5-fluorobenzenecarboximidamide
CID 55171754
5-Fluoro-2-(phenylmethoxymethyl)benzenecarboximidamide
CID 63290725

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine?
The IUPAC name of 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine (CID 11044596) is 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine.
What is the SMILES notation for 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine?
The canonical SMILES for 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine is [H]/N=C1\N=C(/N=C2\N=C(OC)c3ccccc32)c2ccccc21.
What is the InChIKey of 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine?
The InChIKey is MFGWCQDEOMHGAY-CDJLPWQISA-N. The full InChI is InChI=1S/C17H12N4O/c1-22-17-13-9-5-4-8-12(13)16(21-17)20-15-11-7-3-2-6-10(11)14(18)19-15/h2-9,18H,1H3/b18-14-,20-16-.
What are the key properties of 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine?
3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine has a molecular weight of 288.31 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyisoindol-1-ylidene)amino]isoindol-1-imine is sourced from PubChem (CID 11044596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).