(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C12H14ClN3O2 — CID 104839303

IUPAC(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H14ClN3O2/c13-9-2-1-3-10(12(9)16(17)18)15-5-4-8-6-14-7-11(8)15/h1-3,8,11,14H,4-7H2/t8-,11+/m0/s1
InChIKeyWYHCYGIKTYLJIL-GZMMTYOYSA-N
MW267.72 g/mol
LogP2.05
Rot. Bonds2

About (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 104839303) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID104839303
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C12H14ClN3O2/c13-9-2-1-3-10(12(9)16(17)18)15-5-4-8-6-14-7-11(8)15/h1-3,8,11,14H,4-7H2/t8-,11+/m0/s1
InChIKeyWYHCYGIKTYLJIL-GZMMTYOYSA-N
XLogP2.05
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.05
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517
1-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 104838905
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
CID 43599189
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
CID 82752623
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
(3aS,6aS)-1-(5-fluoro-4-iodo-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 66102230
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 104922064
(3aS,6aS)-1-(5-nitro-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43599149
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
(3aS,6aS)-1-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 55062767
(3aS,6aS)-1-(3-fluoro-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 103956192

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 104839303) is (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is O=[N+]([O-])c1c(Cl)cccc1N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is WYHCYGIKTYLJIL-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-9-2-1-3-10(12(9)16(17)18)15-5-4-8-6-14-7-11(8)15/h1-3,8,11,14H,4-7H2/t8-,11+/m0/s1.
What are the key properties of (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 267.72 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 104839303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).