5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

C11H12BrN3O3 — CID 178001866

IUPAC5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESO=[N+]([O-])c1ncc(Br)cc1N1CC2COCC2C1
InChIInChI=1S/C11H12BrN3O3/c12-9-1-10(11(13-2-9)15(16)17)14-3-7-5-18-6-8(7)4-14/h1-2,7-8H,3-6H2
InChIKeyZKVJUIURBNQTPW-UHFFFAOYSA-N
MW314.14 g/mol
LogP1.83
Rot. Bonds2

About 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole

5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (PubChem CID 178001866) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
PubChem CID178001866
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
SMILESO=[N+]([O-])c1ncc(Br)cc1N1CC2COCC2C1
InChIInChI=1S/C11H12BrN3O3/c12-9-1-10(11(13-2-9)15(16)17)14-3-7-5-18-6-8(7)4-14/h1-2,7-8H,3-6H2
InChIKeyZKVJUIURBNQTPW-UHFFFAOYSA-N
XLogP1.83
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.83
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

5-bromo-3-[(2S)-2-methylpiperidin-1-yl]-2-nitropyridine
CID 166564417
5-bromo-3-iodo-2-nitropyridine
CID 130647643
5-bromo-3-chloro-2-nitropyridine
CID 131027901
5-bromo-2-nitropyridine-3-carboxylic acid
CID 131030308
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369355
methyl 3-[(5-bromo-2-nitro-3-pyridinyl)amino]-2-(2,6-dimethylmorpholin-4-yl)propanoate
CID 156791600
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
(4aS,7aS)-6-(5-bromo-2-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683978
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103768234
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The IUPAC name of 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole (CID 178001866) is 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The canonical SMILES for 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is O=[N+]([O-])c1ncc(Br)cc1N1CC2COCC2C1.
What is the InChIKey of 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
The InChIKey is ZKVJUIURBNQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c12-9-1-10(11(13-2-9)15(16)17)14-3-7-5-18-6-8(7)4-14/h1-2,7-8H,3-6H2.
What are the key properties of 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole?
5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole has a molecular weight of 314.14 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-nitro-3-pyridinyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole is sourced from PubChem (CID 178001866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).