2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile

C19H11ClN4O3 — CID 168542616

IUPAC2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O
InChIInChI=1S/C19H11ClN4O3/c20-15-5-11(6-16(17(15)25)23-9-12(7-21)8-22)10-24-18(26)13-3-1-2-4-14(13)19(24)27/h1-6,9,23,25H,10H2
InChIKeySVDIQUQKHVPBQZ-UHFFFAOYSA-N
MW378.78 g/mol
LogP3.18
Rot. Bonds4

About 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile

2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile (PubChem CID 168542616) has the molecular formula C19H11ClN4O3 and a molecular weight of 378.78 g/mol. Its IUPAC name is 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
PubChem CID168542616
Molecular FormulaC19H11ClN4O3
Molecular Weight378.78 g/mol
Exact Mass378.05
IUPAC Name2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O
InChIInChI=1S/C19H11ClN4O3/c20-15-5-11(6-16(17(15)25)23-9-12(7-21)8-22)10-24-18(26)13-3-1-2-4-14(13)19(24)27/h1-6,9,23,25H,10H2
InChIKeySVDIQUQKHVPBQZ-UHFFFAOYSA-N
XLogP3.18
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyphenyl]formamide
CID 168654062
2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile
CID 168607724
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
CID 168517217
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
CID 168570018
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile
CID 168542594
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 12988819
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile (CID 168542616) is 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O.
What is the InChIKey of 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile?
The InChIKey is SVDIQUQKHVPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4O3/c20-15-5-11(6-16(17(15)25)23-9-12(7-21)8-22)10-24-18(26)13-3-1-2-4-14(13)19(24)27/h1-6,9,23,25H,10H2.
What are the key properties of 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile?
2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile has a molecular weight of 378.78 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).