7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

C11H11IN2O — CID 79290980

IUPAC7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2cc(I)ccc2N2CCCC12
InChIInChI=1S/C11H11IN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h3-4,6,10H,1-2,5H2,(H,13,15)
InChIKeyWOIFADJQIOSEHM-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.21
Rot. Bonds

About 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 79290980) has the molecular formula C11H11IN2O and a molecular weight of 314.13 g/mol. Its IUPAC name is 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID79290980
Molecular FormulaC11H11IN2O
Molecular Weight314.13 g/mol
Exact Mass313.99
IUPAC Name7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2cc(I)ccc2N2CCCC12
InChIInChI=1S/C11H11IN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h3-4,6,10H,1-2,5H2,(H,13,15)
InChIKeyWOIFADJQIOSEHM-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(3aS)-7-methoxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 135040177
(3aS)-7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 11075312
(3aR)-N-methyl-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-sulfonamide
CID 7826137
3-(trifluoromethoxy)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-6-one
CID 45271531
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9297945
5-iodo-14-thia-1,8-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15),12-pentaen-9-one
CID 79296309
(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 9455699

Frequently Asked Questions

What is the IUPAC name of 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (CID 79290980) is 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is O=C1Nc2cc(I)ccc2N2CCCC12.
What is the InChIKey of 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is WOIFADJQIOSEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O/c12-7-3-4-9-8(6-7)13-11(15)10-2-1-5-14(9)10/h3-4,6,10H,1-2,5H2,(H,13,15).
What are the key properties of 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 314.13 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 79290980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).