(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C15H11ClN5O3S+ — CID 8607507

IUPAC(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](c3ccc([N+](=O)[O-])cc3Cl)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1
InChIInChI=1S/C15H10ClN5O3S/c16-10-5-8(21(22)23)1-2-9(10)11-13(6-17)12(19)20-15(14(11,13)7-18)24-3-4-25-15/h1-2,5,11H,3-4H2,(H2,19,20)/p+1/t11-,13+,14+,15+/m0/s1
InChIKeyOLMWUUVZZZMJMQ-ZGKBOVNRSA-O
MW376.81 g/mol
LogP0.23
Rot. Bonds2

About (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8607507) has the molecular formula C15H11ClN5O3S+ and a molecular weight of 376.81 g/mol. Its IUPAC name is (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8607507
Molecular FormulaC15H11ClN5O3S+
Molecular Weight376.81 g/mol
Exact Mass376.03
IUPAC Name(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESN#C[C@@]12[C@@H](c3ccc([N+](=O)[O-])cc3Cl)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1
InChIInChI=1S/C15H10ClN5O3S/c16-10-5-8(21(22)23)1-2-9(10)11-13(6-17)12(19)20-15(14(11,13)7-18)24-3-4-25-15/h1-2,5,11H,3-4H2,(H2,19,20)/p+1/t11-,13+,14+,15+/m0/s1
InChIKeyOLMWUUVZZZMJMQ-ZGKBOVNRSA-O
XLogP0.23
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 50.23
H-Bond Donors ≤ 52
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'}

Analyze (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'S,2R,5'R,6'S)-2'-amino-6'-(2,3-dichlorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607470
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-bromophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607456
(1S,5R,6R)-2-amino-6-(2-chloro-5-nitrophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7321933
2-amino-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381963
(4R)-5-acetyl-2-amino-4-(2-chloro-4-nitrophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610780
1-amino-N-(2-chloro-4-nitrophenyl)cyclopropane-1-carboxamide
CID 65464856
(1'S,2R,5'R,6'S)-2'-amino-6'-(2,5-dimethoxyphenyl)-6'-methylspiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607963
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
(3R)-3-(2-chloro-4-nitrophenyl)cyclopentan-1-one
CID 100914193
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
5-(2-chloro-4-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 71563503

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8607507) is (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is N#C[C@@]12[C@@H](c3ccc([N+](=O)[O-])cc3Cl)[C@]1(C#N)C(N)=[NH+][C@@]21OCCS1.
What is the InChIKey of (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is OLMWUUVZZZMJMQ-ZGKBOVNRSA-O. The full InChI is InChI=1S/C15H10ClN5O3S/c16-10-5-8(21(22)23)1-2-9(10)11-13(6-17)12(19)20-15(14(11,13)7-18)24-3-4-25-15/h1-2,5,11H,3-4H2,(H2,19,20)/p+1/t11-,13+,14+,15+/m0/s1.
What are the key properties of (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 376.81 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'R,6'S)-2'-amino-6'-(2-chloro-4-nitrophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8607507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).