(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C22H18N2O6 — CID 126184966

IUPAC(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H18N2O6/c25-20-17-9-2-3-10-18(17)21(26)23(20)16-8-5-7-14(12-16)22(27)30-13-15-6-1-4-11-19(15)24(28)29/h1-8,11-12,17-18H,9-10,13H2/t17-,18-/m1/s1
InChIKeyHMYNTIDYXPZJNC-QZTJIDSGSA-N
MW406.39 g/mol
LogP3.41
Rot. Bonds5

About (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 126184966) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID126184966
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C22H18N2O6/c25-20-17-9-2-3-10-18(17)21(26)23(20)16-8-5-7-14(12-16)22(27)30-13-15-6-1-4-11-19(15)24(28)29/h1-8,11-12,17-18H,9-10,13H2/t17-,18-/m1/s1
InChIKeyHMYNTIDYXPZJNC-QZTJIDSGSA-N
XLogP3.41
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298891
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126188433
[4-(2-chloro-6-nitrophenoxy)phenyl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98105226
naphthalen-1-yl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 27903182
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1142560
(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126182377
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 126184966) is (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(OCc1ccccc1[N+](=O)[O-])c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is HMYNTIDYXPZJNC-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-20-17-9-2-3-10-18(17)21(26)23(20)16-8-5-7-14(12-16)22(27)30-13-15-6-1-4-11-19(15)24(28)29/h1-8,11-12,17-18H,9-10,13H2/t17-,18-/m1/s1.
What are the key properties of (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 406.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 126184966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).