2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

C18H19N3O5 — CID 7951960

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1C
InChIInChI=1S/C18H19N3O5/c1-10-7-8-14(21(25)26)16(11(10)2)19-15(22)9-20-17(23)12-5-3-4-6-13(12)18(20)24/h3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,19,22)/t12-,13+
InChIKeyCVTZENCSOIHSFQ-BETUJISGSA-N
MW357.37 g/mol
LogP2.10
Rot. Bonds4

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (PubChem CID 7951960) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
PubChem CID7951960
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1C
InChIInChI=1S/C18H19N3O5/c1-10-7-8-14(21(25)26)16(11(10)2)19-15(22)9-20-17(23)12-5-3-4-6-13(12)18(20)24/h3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,19,22)/t12-,13+
InChIKeyCVTZENCSOIHSFQ-BETUJISGSA-N
XLogP2.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Related Compounds

2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7738270
N-(2,3-dimethyl-6-nitrophenyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7169987
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7952417
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11931486
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 11932403
ethyl 4-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8543800
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
N-(2,3-dimethyl-6-nitrophenyl)-2-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7179163
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 3544944
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide (CID 7951960) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1C.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
The InChIKey is CVTZENCSOIHSFQ-BETUJISGSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-10-7-8-14(21(25)26)16(11(10)2)19-15(22)9-20-17(23)12-5-3-4-6-13(12)18(20)24/h3-4,7-8,12-13H,5-6,9H2,1-2H3,(H,19,22)/t12-,13+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide has a molecular weight of 357.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 7951960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).