(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine

C19H19N3O6 — CID 9338660

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c23-21(24)14-5-6-16(17(12-14)22(25)26)20-8-1-3-15(20)13-4-7-18-19(11-13)28-10-2-9-27-18/h4-7,11-12,15H,1-3,8-10H2/t15-/m0/s1
InChIKeyJZFLRCHIZRVEHA-HNNXBMFYSA-N
MW385.38 g/mol
LogP4.01
Rot. Bonds4

About (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine (PubChem CID 9338660) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
PubChem CID9338660
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c23-21(24)14-5-6-16(17(12-14)22(25)26)20-8-1-3-15(20)13-4-7-18-19(11-13)28-10-2-9-27-18/h4-7,11-12,15H,1-3,8-10H2/t15-/m0/s1
InChIKeyJZFLRCHIZRVEHA-HNNXBMFYSA-N
XLogP4.01
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 51874624
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
methyl 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-5-nitrobenzoate
CID 43046534
methyl (Z)-3-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 129375126
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 9215152
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidine
CID 25477957
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
N-(2-chloro-4-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445369
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
(2R)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 11943760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine (CID 9338660) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine is O=[N+]([O-])c1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine?
The InChIKey is JZFLRCHIZRVEHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O6/c23-21(24)14-5-6-16(17(12-14)22(25)26)20-8-1-3-15(20)13-4-7-18-19(11-13)28-10-2-9-27-18/h4-7,11-12,15H,1-3,8-10H2/t15-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine has a molecular weight of 385.38 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine is sourced from PubChem (CID 9338660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).