7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile

C14H12N4O2 — CID 4980050

IUPAC7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
SMILESN#CC1(C#N)Cc2cc([N+](=O)[O-])ccc2N2CCCC21
InChIInChI=1S/C14H12N4O2/c15-8-14(9-16)7-10-6-11(18(19)20)3-4-12(10)17-5-1-2-13(14)17/h3-4,6,13H,1-2,5,7H2
InChIKeyRWLAGKUQNJNIQQ-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.15
Rot. Bonds1

About 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile

7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile (PubChem CID 4980050) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile.

Molecular Properties

Compound Name7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
PubChem CID4980050
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile
SMILESN#CC1(C#N)Cc2cc([N+](=O)[O-])ccc2N2CCCC21
InChIInChI=1S/C14H12N4O2/c15-8-14(9-16)7-10-6-11(18(19)20)3-4-12(10)17-5-1-2-13(14)17/h3-4,6,13H,1-2,5,7H2
InChIKeyRWLAGKUQNJNIQQ-UHFFFAOYSA-N
XLogP2.15
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.15
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

(3aS)-7-nitrospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 41025031
(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
(3aR)-4-N,4-N'-dimethyl-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarboxamide
CID 7647555
(4aS,5R)-8-nitro-5-pyridin-2-yl-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 25349883
(6aR)-3-nitrospiro[6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline-6,2'-cyclohexane]-1',3'-dione
CID 41024735
(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
(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
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
(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
(4aR,5R)-8-nitro-5-(4-phenyl-1,3-thiazol-2-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 51689308
(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
(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

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile?
The IUPAC name of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile (CID 4980050) is 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile.
What is the SMILES notation for 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile?
The canonical SMILES for 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile is N#CC1(C#N)Cc2cc([N+](=O)[O-])ccc2N2CCCC21.
What is the InChIKey of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile?
The InChIKey is RWLAGKUQNJNIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-8-14(9-16)7-10-6-11(18(19)20)3-4-12(10)17-5-1-2-13(14)17/h3-4,6,13H,1-2,5,7H2.
What are the key properties of 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile?
7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,4-dicarbonitrile is sourced from PubChem (CID 4980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).