2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide

C13H19N5O4 — CID 7366160

IUPAC2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CC/C(=N\NC(N)=O)C[C@H]2C1=O
InChIInChI=1S/C13H19N5O4/c1-17(2)10(19)6-18-11(20)8-4-3-7(15-16-13(14)22)5-9(8)12(18)21/h8-9H,3-6H2,1-2H3,(H3,14,16,22)/b15-7+/t8-,9-/m1/s1
InChIKeyPMPOZKGDSGRGJS-BYNQCWIMSA-N
MW309.33 g/mol
LogP-1.12
Rot. Bonds3

About 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide

2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide (PubChem CID 7366160) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
PubChem CID7366160
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CC/C(=N\NC(N)=O)C[C@H]2C1=O
InChIInChI=1S/C13H19N5O4/c1-17(2)10(19)6-18-11(20)8-4-3-7(15-16-13(14)22)5-9(8)12(18)21/h8-9H,3-6H2,1-2H3,(H3,14,16,22)/b15-7+/t8-,9-/m1/s1
InChIKeyPMPOZKGDSGRGJS-BYNQCWIMSA-N
XLogP-1.12
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
CID 98127893
2-[(3aS,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
CID 98127894
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
[(E)-(3-methylcyclopentylidene)amino]urea
CID 5380591
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 714898
[(E)-(3-methylcyclohexylidene)amino]urea
CID 5357776
[(Z)-(3-methylcyclooctylidene)amino]urea
CID 90482071
ethyl 4-(carbamoylhydrazinylidene)piperidine-1-carboxylate
CID 3915088
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 8023993
2-(3-amino-2-oxo-3,4-dihydroquinolin-1-yl)-N,N-dimethylacetamide
CID 68898482
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-phenylacetamide
CID 7952272

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide (CID 7366160) is 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@@H]2CC/C(=N\NC(N)=O)C[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
The InChIKey is PMPOZKGDSGRGJS-BYNQCWIMSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-17(2)10(19)6-18-11(20)8-4-3-7(15-16-13(14)22)5-9(8)12(18)21/h8-9H,3-6H2,1-2H3,(H3,14,16,22)/b15-7+/t8-,9-/m1/s1.
What are the key properties of 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide has a molecular weight of 309.33 g/mol, XLogP of -1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6E,7aR)-6-(carbamoylhydrazinylidene)-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 7366160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).