5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H17BrN4O2 — CID 104508271

IUPAC5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1c([N+](=O)[O-])cnc(N2CC3CNCC3C2C)c1Br
InChIInChI=1S/C13H17BrN4O2/c1-7-11(18(19)20)5-16-13(12(7)14)17-6-9-3-15-4-10(9)8(17)2/h5,8-10,15H,3-4,6H2,1-2H3
InChIKeyWFQCEYBSKJSFDZ-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.10
Rot. Bonds2

About 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 104508271) has the molecular formula C13H17BrN4O2 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID104508271
Molecular FormulaC13H17BrN4O2
Molecular Weight341.21 g/mol
Exact Mass340.05
IUPAC Name5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1c([N+](=O)[O-])cnc(N2CC3CNCC3C2C)c1Br
InChIInChI=1S/C13H17BrN4O2/c1-7-11(18(19)20)5-16-13(12(7)14)17-6-9-3-15-4-10(9)8(17)2/h5,8-10,15H,3-4,6H2,1-2H3
InChIKeyWFQCEYBSKJSFDZ-UHFFFAOYSA-N
XLogP2.10
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909
4-ethyl-5-(5-methyl-3-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66279845
5-(5-chloro-2-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115471899
5-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209637
7-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 66209443
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
CID 122106600
5-(2-fluoro-5-methoxy-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107260502
6-methyl-4-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)thieno[2,3-d]pyrimidine
CID 66209822
5-(2-chloro-4-nitrophenyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208856
2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 66210209
6-methyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carbonitrile
CID 66208279
3-bromo-4-methyl-5-nitro-2-pyrrolidin-3-yloxypyridine
CID 104508420

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 104508271) is 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1c([N+](=O)[O-])cnc(N2CC3CNCC3C2C)c1Br.
What is the InChIKey of 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is WFQCEYBSKJSFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2/c1-7-11(18(19)20)5-16-13(12(7)14)17-6-9-3-15-4-10(9)8(17)2/h5,8-10,15H,3-4,6H2,1-2H3.
What are the key properties of 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 341.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 104508271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).