7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline

C12H13BrN2O2 — CID 142752313

IUPAC7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline
SMILESO=[N+]([O-])C1Cc2cc(Br)ccc2N2CCCC12
InChIInChI=1S/C12H13BrN2O2/c13-9-3-4-10-8(6-9)7-12(15(16)17)11-2-1-5-14(10)11/h3-4,6,11-12H,1-2,5,7H2
InChIKeyOHVHWQNQYIUSEH-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.62
Rot. Bonds1

About 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline

7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline (PubChem CID 142752313) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline.

Molecular Properties

Compound Name7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline
PubChem CID142752313
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline
SMILESO=[N+]([O-])C1Cc2cc(Br)ccc2N2CCCC12
InChIInChI=1S/C12H13BrN2O2/c13-9-3-4-10-8(6-9)7-12(15(16)17)11-2-1-5-14(10)11/h3-4,6,11-12H,1-2,5,7H2
InChIKeyOHVHWQNQYIUSEH-UHFFFAOYSA-N
XLogP2.62
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
CID 142752322
(3aR)-7-bromo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline
CID 163673039
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
3-[1-(4-bromo-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 60699203
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
6-bromo-1-piperidin-4-yl-3,4-dihydro-2H-quinoline
CID 171525009
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-5-bromophenyl]methanamine
CID 102725431
1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62274794
7-bromo-1-nitro-1,2,3,4-tetrahydronaphthalene
CID 82380696

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline?
The IUPAC name of 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline (CID 142752313) is 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline.
What is the SMILES notation for 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline?
The canonical SMILES for 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline is O=[N+]([O-])C1Cc2cc(Br)ccc2N2CCCC12.
What is the InChIKey of 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline?
The InChIKey is OHVHWQNQYIUSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-9-3-4-10-8(6-9)7-12(15(16)17)11-2-1-5-14(10)11/h3-4,6,11-12H,1-2,5,7H2.
What are the key properties of 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline?
7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline has a molecular weight of 297.15 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-nitro-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoline is sourced from PubChem (CID 142752313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).