4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile

C19H17N3O4 — CID 51874624

IUPAC4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4/c20-12-13-3-5-16(17(10-13)22(23)24)21-7-1-2-15(21)14-4-6-18-19(11-14)26-9-8-25-18/h3-6,10-11,15H,1-2,7-9H2/t15-/m0/s1
InChIKeyGTAYOUAIWYTVBN-HNNXBMFYSA-N
MW351.36 g/mol
LogP3.58
Rot. Bonds3

About 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile

4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile (PubChem CID 51874624) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
PubChem CID51874624
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O4/c20-12-13-3-5-16(17(10-13)22(23)24)21-7-1-2-15(21)14-4-6-18-19(11-14)26-9-8-25-18/h3-6,10-11,15H,1-2,7-9H2/t15-/m0/s1
InChIKeyGTAYOUAIWYTVBN-HNNXBMFYSA-N
XLogP3.58
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.58
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'}

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,4-dinitrophenyl)pyrrolidine
CID 9338660
3-nitro-4-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 125136128
4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 9110051
3-nitro-4-(2-pyridin-3-ylpyrrolidin-1-yl)benzonitrile
CID 18100802
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 51886207
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
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 133361920
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
4-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]sulfonylbenzonitrile
CID 41143637

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile (CID 51874624) is 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCC[C@H]2c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is GTAYOUAIWYTVBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17N3O4/c20-12-13-3-5-16(17(10-13)22(23)24)21-7-1-2-15(21)14-4-6-18-19(11-14)26-9-8-25-18/h3-6,10-11,15H,1-2,7-9H2/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile?
4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 351.36 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 51874624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).