[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

C23H26ClN3O7 — CID 42969128

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H26ClN3O7/c1-12(2)10-19(26-21(29)15-6-4-5-7-16(15)22(26)30)23(31)34-13(3)20(28)25-18-11-14(27(32)33)8-9-17(18)24/h4-5,8-9,11-13,15-16,19H,6-7,10H2,1-3H3,(H,25,28)
InChIKeyGADUWEGZHZOERF-UHFFFAOYSA-N
MW491.93 g/mol
LogP3.48
Rot. Bonds8

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (PubChem CID 42969128) has the molecular formula C23H26ClN3O7 and a molecular weight of 491.93 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
PubChem CID42969128
Molecular FormulaC23H26ClN3O7
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H26ClN3O7/c1-12(2)10-19(26-21(29)15-6-4-5-7-16(15)22(26)30)23(31)34-13(3)20(28)25-18-11-14(27(32)33)8-9-17(18)24/h4-5,8-9,11-13,15-16,19H,6-7,10H2,1-3H3,(H,25,28)
InChIKeyGADUWEGZHZOERF-UHFFFAOYSA-N
XLogP3.48
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 51531772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965721
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4527386
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42970634
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929536
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928563
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 46792232
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
CID 42906498
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate (CID 42969128) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
The InChIKey is GADUWEGZHZOERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O7/c1-12(2)10-19(26-21(29)15-6-4-5-7-16(15)22(26)30)23(31)34-13(3)20(28)25-18-11-14(27(32)33)8-9-17(18)24/h4-5,8-9,11-13,15-16,19H,6-7,10H2,1-3H3,(H,25,28).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate has a molecular weight of 491.93 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 42969128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).