4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile

C21H17N3O5 — CID 7046624

IUPAC4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c22-12-13-5-10-19(18(11-13)24(27)28)29-15-8-6-14(7-9-15)23-20(25)16-3-1-2-4-17(16)21(23)26/h5-11,16-17H,1-4H2/t16-,17+
InChIKeyPWOLCELAAVSXLD-CALCHBBNSA-N
MW391.38 g/mol
LogP3.94
Rot. Bonds4

About 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile

4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile (PubChem CID 7046624) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile
PubChem CID7046624
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c22-12-13-5-10-19(18(11-13)24(27)28)29-15-8-6-14(7-9-15)23-20(25)16-3-1-2-4-17(16)21(23)26/h5-11,16-17H,1-4H2/t16-,17+
InChIKeyPWOLCELAAVSXLD-CALCHBBNSA-N
XLogP3.94
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile (CID 7046624) is 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile?
The InChIKey is PWOLCELAAVSXLD-CALCHBBNSA-N. The full InChI is InChI=1S/C21H17N3O5/c22-12-13-5-10-19(18(11-13)24(27)28)29-15-8-6-14(7-9-15)23-20(25)16-3-1-2-4-17(16)21(23)26/h5-11,16-17H,1-4H2/t16-,17+.
What are the key properties of 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile?
4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile has a molecular weight of 391.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]-3-nitrobenzonitrile is sourced from PubChem (CID 7046624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).