2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid

C17H17N3O6 — CID 7348915

IUPAC2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H17N3O6/c21-15-11-3-1-2-4-12(11)16(22)19(15)8-7-18-14-6-5-10(20(25)26)9-13(14)17(23)24/h1-2,5-6,9,11-12,18H,3-4,7-8H2,(H,23,24)/t11-,12+
InChIKeyRAGGWTPFKOIIQF-TXEJJXNPSA-N
MW359.34 g/mol
LogP1.66
Rot. Bonds6

About 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid

2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid (PubChem CID 7348915) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
PubChem CID7348915
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H17N3O6/c21-15-11-3-1-2-4-12(11)16(22)19(15)8-7-18-14-6-5-10(20(25)26)9-13(14)17(23)24/h1-2,5-6,9,11-12,18H,3-4,7-8H2,(H,23,24)/t11-,12+
InChIKeyRAGGWTPFKOIIQF-TXEJJXNPSA-N
XLogP1.66
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

N-cyclohexyl-2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethylamino]-5-nitrobenzamide
CID 2968761
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-N-(5-chloro-2-methylphenyl)-5-nitrobenzamide
CID 51561886
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8816121
4-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-cyclohexyl-3-nitrobenzamide
CID 27105632
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid (CID 7348915) is 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid?
The InChIKey is RAGGWTPFKOIIQF-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H17N3O6/c21-15-11-3-1-2-4-12(11)16(22)19(15)8-7-18-14-6-5-10(20(25)26)9-13(14)17(23)24/h1-2,5-6,9,11-12,18H,3-4,7-8H2,(H,23,24)/t11-,12+.
What are the key properties of 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid?
2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid has a molecular weight of 359.34 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 7348915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).