2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione

C14H12ClN3O2 — CID 135254851

IUPAC2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione
SMILESC=N/C(Cl)=C(CN1C(=O)c2ccccc2C1=O)\N=C\C
InChIInChI=1S/C14H12ClN3O2/c1-3-17-11(12(15)16-2)8-18-13(19)9-6-4-5-7-10(9)14(18)20/h3-7H,2,8H2,1H3/b12-11-,17-3+
InChIKeySMXWYRKSDLKUPS-GWHPIWBVSA-N
MW289.72 g/mol
LogP2.48
Rot. Bonds4

About 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione

2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione (PubChem CID 135254851) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione
PubChem CID135254851
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione
SMILESC=N/C(Cl)=C(CN1C(=O)c2ccccc2C1=O)\N=C\C
InChIInChI=1S/C14H12ClN3O2/c1-3-17-11(12(15)16-2)8-18-13(19)9-6-4-5-7-10(9)14(18)20/h3-7H,2,8H2,1H3/b12-11-,17-3+
InChIKeySMXWYRKSDLKUPS-GWHPIWBVSA-N
XLogP2.48
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
CID 71756469
2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
CID 154989068
2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
CID 158516892
2-[(1,3-dioxoisoindol-2-yl)methyl]prop-2-enenitrile
CID 11148545
2-(4-amino-2,3-dimethylbut-2-enyl)isoindole-1,3-dione
CID 138523801
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-prop-2-enylacetamide
CID 84558909

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione (CID 135254851) is 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione is C=N/C(Cl)=C(CN1C(=O)c2ccccc2C1=O)\N=C\C.
What is the InChIKey of 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione?
The InChIKey is SMXWYRKSDLKUPS-GWHPIWBVSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-3-17-11(12(15)16-2)8-18-13(19)9-6-4-5-7-10(9)14(18)20/h3-7H,2,8H2,1H3/b12-11-,17-3+.
What are the key properties of 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione?
2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione has a molecular weight of 289.72 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloro-2-(ethylideneamino)-3-(methylideneamino)prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 135254851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).