(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione

C17H18N2O4 — CID 41025031

IUPAC(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
SMILESO=C1CCCC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]12
InChIInChI=1S/C17H18N2O4/c20-15-4-1-5-16(21)17(15)10-11-9-12(19(22)23)6-7-13(11)18-8-2-3-14(17)18/h6-7,9,14H,1-5,8,10H2/t14-/m0/s1
InChIKeyQDQVHNIRGDETHW-AWEZNQCLSA-N
MW314.34 g/mol
LogP2.43
Rot. Bonds1

About (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione

(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione (PubChem CID 41025031) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione.

Molecular Properties

Compound Name(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
PubChem CID41025031
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
SMILESO=C1CCCC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]12
InChIInChI=1S/C17H18N2O4/c20-15-4-1-5-16(21)17(15)10-11-9-12(19(22)23)6-7-13(11)18-8-2-3-14(17)18/h6-7,9,14H,1-5,8,10H2/t14-/m0/s1
InChIKeyQDQVHNIRGDETHW-AWEZNQCLSA-N
XLogP2.43
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(6aR)-3-nitrospiro[6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline-6,2'-cyclohexane]-1',3'-dione
CID 41024735
(3aS)-5',5'-dimethyl-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7677673
(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 41064250
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
CID 4980050
(3'aR,5R)-1-cyclohexyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7647221
(3'aR,5S)-7'-nitro-1-propan-2-yl-2-sulfanylidenespiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-4,6-dione
CID 11921611
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
(4aS)-8-nitro-1',3'-diphenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40830007
(3'aR,5S)-7'-nitro-1-propylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11894433
(5S,6'aS)-1-tert-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7328158

Frequently Asked Questions

What is the IUPAC name of (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
The IUPAC name of (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione (CID 41025031) is (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione.
What is the SMILES notation for (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
The canonical SMILES for (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione is O=C1CCCC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCC[C@H]12.
What is the InChIKey of (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
The InChIKey is QDQVHNIRGDETHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-15-4-1-5-16(21)17(15)10-11-9-12(19(22)23)6-7-13(11)18-8-2-3-14(17)18/h6-7,9,14H,1-5,8,10H2/t14-/m0/s1.
What are the key properties of (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione?
(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione has a molecular weight of 314.34 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione is sourced from PubChem (CID 41025031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).