6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]

C20H19N3O2 — CID 3474332

IUPAC6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]
SMILESO=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCC4)N32)cc1
InChIInChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2
InChIKeySLIMGDFBHBKUFV-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.09
Rot. Bonds3

About 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]

6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] (PubChem CID 3474332) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane].

Molecular Properties

Compound Name6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]
PubChem CID3474332
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]
SMILESO=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCC4)N32)cc1
InChIInChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2
InChIKeySLIMGDFBHBKUFV-UHFFFAOYSA-N
XLogP4.09
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 27473
6-(4-Nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hexane-2,1'-cyclohexane]-3-ene
CID 2857436
(S)-2,2-Dimethyl-6-(4-nitro-phenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-ene
CID 11835119
(e)-N-(4-nitrobenzylidene)-1-benzylpiperidin-4-amine
CID 155521756
(5S,6R)-6-(4-nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hex[3]ene-2,1'-cyclohexane]
CID 12005632
1-(aziridin-1-yl)-1-(4-nitrophenyl)-N-phenylmethanimine
CID 241923
(5S,6R)-6-(4-nitrophenyl)-4-phenyl-1,3-diazaspiro[bicyclo[3.1.0]hex[3]ene-2,1'-cyclopentane]
CID 12005612
6-{4-Nitrophenyl}-2,2-dimethyl-4-(4-methylphenyl)-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 14399962
3-Cyclohexyl-5-(4-nitrophenyl)-1-oxido-2-phenyl-2,4-dihydroimidazol-1-ium
CID 24180503
5-(4-Nitrophenyl)-1-oxido-2,3-diphenyl-2,4-dihydroimidazol-1-ium
CID 44441487
4-[3-benzyl-5-(4-nitrophenyl)-1-oxido-2,4-dihydroimidazol-1-ium-2-yl]-N,N-dimethylaniline
CID 44441493
6-(4-Nitrophenyl)-2,4-diphenyl-1,3-diazabicyclo(3.1.0)hex-3-ene
CID 20389469

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
The IUPAC name of 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] (CID 3474332) is 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane].
What is the SMILES notation for 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
The canonical SMILES for 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] is O=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCC4)N32)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
The InChIKey is SLIMGDFBHBKUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-23(25)16-10-8-15(9-11-16)18-19-17(14-6-2-1-3-7-14)21-20(22(18)19)12-4-5-13-20/h1-3,6-11,18-19H,4-5,12-13H2.
What are the key properties of 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane]?
6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] has a molecular weight of 333.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-4-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclopentane] is sourced from PubChem (CID 3474332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).