[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride

C13H15ClIN3O3 — CID 120656643

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])cc1I)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H14IN3O3.ClH/c14-12-3-10(17(19)20)1-2-11(12)13(18)16-6-8-4-15-5-9(8)7-16;/h1-3,8-9,15H,4-7H2;1H/t8-,9+;
InChIKeyGCPKBVWJKCOWDR-UFIFRZAQSA-N
MW423.64 g/mol
LogP1.91
Rot. Bonds2

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride (PubChem CID 120656643) has the molecular formula C13H15ClIN3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride
PubChem CID120656643
Molecular FormulaC13H15ClIN3O3
Molecular Weight423.64 g/mol
Exact Mass422.98
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc([N+](=O)[O-])cc1I)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H14IN3O3.ClH/c14-12-3-10(17(19)20)1-2-11(12)13(18)16-6-8-4-15-5-9(8)7-16;/h1-3,8-9,15H,4-7H2;1H/t8-,9+;
InChIKeyGCPKBVWJKCOWDR-UFIFRZAQSA-N
XLogP1.91
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-nitro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120658742
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
CID 120659181
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-nitro-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120655817
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297748
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 120657361
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-chloro-4-iodophenyl)methanone;hydrochloride
CID 120656296
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
CID 120659553
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-tert-butyl-3-nitrophenyl)methanone;hydrochloride
CID 120659274

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride (CID 120656643) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride is Cl.O=C(c1ccc([N+](=O)[O-])cc1I)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride?
The InChIKey is GCPKBVWJKCOWDR-UFIFRZAQSA-N. The full InChI is InChI=1S/C13H14IN3O3.ClH/c14-12-3-10(17(19)20)1-2-11(12)13(18)16-6-8-4-15-5-9(8)7-16;/h1-3,8-9,15H,4-7H2;1H/t8-,9+;.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride has a molecular weight of 423.64 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 120656643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).