(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C17H18N2O6 — CID 9116815

IUPAC(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O6/c20-15(25-10-11-5-7-12(8-6-11)19(23)24)9-18-16(21)13-3-1-2-4-14(13)17(18)22/h5-8,13-14H,1-4,9-10H2/t13-,14-/m1/s1
InChIKeyKPZPGTNIWSBMSC-ZIAGYGMSSA-N
MW346.34 g/mol
LogP1.81
Rot. Bonds5

About (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 9116815) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID9116815
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O6/c20-15(25-10-11-5-7-12(8-6-11)19(23)24)9-18-16(21)13-3-1-2-4-14(13)17(18)22/h5-8,13-14H,1-4,9-10H2/t13-,14-/m1/s1
InChIKeyKPZPGTNIWSBMSC-ZIAGYGMSSA-N
XLogP1.81
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
methyl 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 46516650
[4-(2-cyanophenyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46511567
(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011182
(3,5-dimethylphenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51641082
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(2,4-dichlorophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792376
(4-nitrophenyl)methyl 2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetate
CID 8587487
(4-nitrophenyl)methyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7710892
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
CID 21253099

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 9116815) is (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is KPZPGTNIWSBMSC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-15(25-10-11-5-7-12(8-6-11)19(23)24)9-18-16(21)13-3-1-2-4-14(13)17(18)22/h5-8,13-14H,1-4,9-10H2/t13-,14-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 346.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 9116815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).