(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile

C22H18ClN3O2 — CID 9312477

IUPAC(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
SMILESC[C@@](C#N)(/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)C1CC1
InChIInChI=1S/C22H18ClN3O2/c1-22(13-24,14-10-11-14)25-12-17-15-6-2-3-7-16(15)20(27)26(21(17)28)19-9-5-4-8-18(19)23/h2-9,12,14,17H,10-11H2,1H3/b25-12+/t17?,22-/m0/s1
InChIKeyBKEXUGXCADJVRS-SGHWAMJYSA-N
MW391.86 g/mol
LogP4.37
Rot. Bonds4

About (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile

(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile (PubChem CID 9312477) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
PubChem CID9312477
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
SMILESC[C@@](C#N)(/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)C1CC1
InChIInChI=1S/C22H18ClN3O2/c1-22(13-24,14-10-11-14)25-12-17-15-6-2-3-7-16(15)20(27)26(21(17)28)19-9-5-4-8-18(19)23/h2-9,12,14,17H,10-11H2,1H3/b25-12+/t17?,22-/m0/s1
InChIKeyBKEXUGXCADJVRS-SGHWAMJYSA-N
XLogP4.37
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2,3-dimethylbutanenitrile
CID 9312571
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 9125785
3-tert-butylimino-2-(2-chlorophenyl)isoindol-1-one
CID 102105091
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057845
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
CID 7698617
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7640380

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile?
The IUPAC name of (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile (CID 9312477) is (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile.
What is the SMILES notation for (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile?
The canonical SMILES for (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile is C[C@@](C#N)(/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)C1CC1.
What is the InChIKey of (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile?
The InChIKey is BKEXUGXCADJVRS-SGHWAMJYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-22(13-24,14-10-11-14)25-12-17-15-6-2-3-7-16(15)20(27)26(21(17)28)19-9-5-4-8-18(19)23/h2-9,12,14,17H,10-11H2,1H3/b25-12+/t17?,22-/m0/s1.
What are the key properties of (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile?
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile has a molecular weight of 391.86 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile is sourced from PubChem (CID 9312477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).