(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H18BrN3O3 — CID 167322894

IUPAC(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN3O3/c1-16-5-9-7-17(8-10(9)6-16)12-4-14(21-2)13(18(19)20)3-11(12)15/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyIPGACHSXZLRINJ-AOOOYVTPSA-N
MW356.22 g/mol
LogP2.36
Rot. Bonds3

About (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 167322894) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID167322894
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN3O3/c1-16-5-9-7-17(8-10(9)6-16)12-4-14(21-2)13(18(19)20)3-11(12)15/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyIPGACHSXZLRINJ-AOOOYVTPSA-N
XLogP2.36
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol
CID 168838585
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 167322894) is (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1cc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IPGACHSXZLRINJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-16-5-9-7-17(8-10(9)6-16)12-4-14(21-2)13(18(19)20)3-11(12)15/h3-4,9-10H,5-8H2,1-2H3/t9-,10+.
What are the key properties of (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 356.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 167322894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).