5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H18ClN3O2 — CID 115471901

IUPAC5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O2/c1-14(2)11-7-16-6-9(11)8-17(14)13-5-10(15)3-4-12(13)18(19)20/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyANYSCLJNOLEPII-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.68
Rot. Bonds2

About 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 115471901) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID115471901
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O2/c1-14(2)11-7-16-6-9(11)8-17(14)13-5-10(15)3-4-12(13)18(19)20/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyANYSCLJNOLEPII-UHFFFAOYSA-N
XLogP2.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.68
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

5-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242173
5-(5-chloro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471898
4,4-dimethyl-5-(4-nitrophenyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244649
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
4,4-dimethyl-5-[2-(2-nitrophenyl)ethyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242957
4-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-methylbenzenesulfonamide
CID 66244861
N-(2,5-dichlorophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 66242943
4,4-dimethyl-5-pyridin-4-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66243194
1-[1-(5-chloro-2-nitrophenyl)azetidin-3-yl]ethanone
CID 90327098
4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208783
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 115471901) is 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ANYSCLJNOLEPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-14(2)11-7-16-6-9(11)8-17(14)13-5-10(15)3-4-12(13)18(19)20/h3-5,9,11,16H,6-8H2,1-2H3.
What are the key properties of 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 295.77 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-nitrophenyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 115471901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).