4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one

C12H13NO — CID 135044505

IUPAC4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
SMILES[2H]C1C(=O)c2ccccc2N2CCCC12
InChIInChI=1S/C12H13NO/c14-12-8-9-4-3-7-13(9)11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2/i8D
InChIKeyNRJUNJPXCAKOMO-BNEYPBHNSA-N
MW188.25 g/mol
LogP2.24
Rot. Bonds

About 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one

4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one (PubChem CID 135044505) has the molecular formula C12H13NO and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one.

Molecular Properties

Compound Name4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
PubChem CID135044505
Molecular FormulaC12H13NO
Molecular Weight188.25 g/mol
Exact Mass188.11
IUPAC Name4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
SMILES[2H]C1C(=O)c2ccccc2N2CCCC12
InChIInChI=1S/C12H13NO/c14-12-8-9-4-3-7-13(9)11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2/i8D
InChIKeyNRJUNJPXCAKOMO-BNEYPBHNSA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,10-diazatetracyclo[10.4.0.02,4.06,10]hexadeca-1(16),12,14-trien-11-one
CID 123747004
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CID 11744913
5-[3-(hydroxymethyl)phenyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a][1,4]benzodiazepin-6-one
CID 166843892
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine
CID 162399147
1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
CID 2752792
2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine
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CID 146413332
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(7aS)-2-(1-benzylpiperidin-4-yl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 46222885
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one?
The IUPAC name of 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one (CID 135044505) is 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one.
What is the SMILES notation for 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one?
The canonical SMILES for 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one is [2H]C1C(=O)c2ccccc2N2CCCC12.
What is the InChIKey of 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one?
The InChIKey is NRJUNJPXCAKOMO-BNEYPBHNSA-N. The full InChI is InChI=1S/C12H13NO/c14-12-8-9-4-3-7-13(9)11-6-2-1-5-10(11)12/h1-2,5-6,9H,3-4,7-8H2/i8D.
What are the key properties of 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one?
4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one has a molecular weight of 188.25 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one is sourced from PubChem (CID 135044505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).