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

C18H20N6O7 — CID 98127893

IUPAC2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2C/C(=N/Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@H]2C1=O
InChIInChI=1S/C18H20N6O7/c1-21(2)16(25)9-22-17(26)14-4-3-10(7-15(14)18(22)27)19-20-11-5-12(23(28)29)8-13(6-11)24(30)31/h5-6,8,14-15,20H,3-4,7,9H2,1-2H3/b19-10+/t14-,15+/m1/s1
InChIKeyDTYUAJBTVHJMOI-LILRULDKSA-N
MW432.39 g/mol
LogP1.14
Rot. Bonds6

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

2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide (PubChem CID 98127893) has the molecular formula C18H20N6O7 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
PubChem CID98127893
Molecular FormulaC18H20N6O7
Molecular Weight432.39 g/mol
Exact Mass432.14
IUPAC Name2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@H]2C/C(=N/Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@H]2C1=O
InChIInChI=1S/C18H20N6O7/c1-21(2)16(25)9-22-17(26)14-4-3-10(7-15(14)18(22)27)19-20-11-5-12(23(28)29)8-13(6-11)24(30)31/h5-6,8,14-15,20H,3-4,7,9H2,1-2H3/b19-10+/t14-,15+/m1/s1
InChIKeyDTYUAJBTVHJMOI-LILRULDKSA-N
XLogP1.14
TPSA168.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 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) is 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@H]2C/C(=N/Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
The InChIKey is DTYUAJBTVHJMOI-LILRULDKSA-N. The full InChI is InChI=1S/C18H20N6O7/c1-21(2)16(25)9-22-17(26)14-4-3-10(7-15(14)18(22)27)19-20-11-5-12(23(28)29)8-13(6-11)24(30)31/h5-6,8,14-15,20H,3-4,7,9H2,1-2H3/b19-10+/t14-,15+/m1/s1.
What are the key properties of 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide?
2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide has a molecular weight of 432.39 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6E,7aS)-6-[(3,5-dinitrophenyl)hydrazinylidene]-1,3-dioxo-4,5,7,7a-tetrahydro-3aH-isoindol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 98127893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).