2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide

C17H16ClN3O5 — CID 3544944

IUPAC2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C17H16ClN3O5/c1-9-2-4-11(21(25)26)7-14(9)19-15(22)8-20-16(23)12-5-3-10(18)6-13(12)17(20)24/h2-4,7,12-13H,5-6,8H2,1H3,(H,19,22)
InChIKeyAMTVNOGDRBEZTJ-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.36
Rot. Bonds4

About 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide

2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3544944) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID3544944
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Name2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O
InChIInChI=1S/C17H16ClN3O5/c1-9-2-4-11(21(25)26)7-14(9)19-15(22)8-20-16(23)12-5-3-10(18)6-13(12)17(20)24/h2-4,7,12-13H,5-6,8H2,1H3,(H,19,22)
InChIKeyAMTVNOGDRBEZTJ-UHFFFAOYSA-N
XLogP2.36
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)acetamide
CID 2870948
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 7898424
2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 18284005
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 18555234
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7951960
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
2-[(2R,3R)-3-ethyl-2-methylpyrrolidin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 99786725
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 27136877
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide (CID 3544944) is 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O.
What is the InChIKey of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is AMTVNOGDRBEZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-9-2-4-11(21(25)26)7-14(9)19-15(22)8-20-16(23)12-5-3-10(18)6-13(12)17(20)24/h2-4,7,12-13H,5-6,8H2,1H3,(H,19,22).
What are the key properties of 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide?
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 377.78 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3544944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).