(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

C16H16BrIN2O — CID 103600033

IUPAC(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCc1ccc2n1CCN(C(=O)c1cc(Br)ccc1I)C2C
InChIInChI=1S/C16H16BrIN2O/c1-10-3-6-15-11(2)20(8-7-19(10)15)16(21)13-9-12(17)4-5-14(13)18/h3-6,9,11H,7-8H2,1-2H3
InChIKeyODVHQBCXXFKCPH-UHFFFAOYSA-N
MW459.13 g/mol
LogP4.38
Rot. Bonds1

About (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone

(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (PubChem CID 103600033) has the molecular formula C16H16BrIN2O and a molecular weight of 459.13 g/mol. Its IUPAC name is (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
PubChem CID103600033
Molecular FormulaC16H16BrIN2O
Molecular Weight459.13 g/mol
Exact Mass457.95
IUPAC Name(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
SMILESCc1ccc2n1CCN(C(=O)c1cc(Br)ccc1I)C2C
InChIInChI=1S/C16H16BrIN2O/c1-10-3-6-15-11(2)20(8-7-19(10)15)16(21)13-9-12(17)4-5-14(13)18/h3-6,9,11H,7-8H2,1-2H3
InChIKeyODVHQBCXXFKCPH-UHFFFAOYSA-N
XLogP4.38
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-chlorophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 61115025
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-phenylmethanone
CID 60628235
(5-bromo-2-iodophenyl)-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 103604025
(5-bromo-2-iodophenyl)-(2,5-dimethylpiperidin-1-yl)methanone
CID 103713351
(2S)-2-amino-1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 61147289
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 60628219
1-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxyethanone
CID 60724893
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(2H-triazol-4-yl)methanone
CID 79806177
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-pyrrolidin-3-ylmethanone
CID 63007238
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(5-bromo-2-iodophenyl)methanone
CID 113227342
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The IUPAC name of (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone (CID 103600033) is (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone.
What is the SMILES notation for (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The canonical SMILES for (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is Cc1ccc2n1CCN(C(=O)c1cc(Br)ccc1I)C2C.
What is the InChIKey of (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
The InChIKey is ODVHQBCXXFKCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIN2O/c1-10-3-6-15-11(2)20(8-7-19(10)15)16(21)13-9-12(17)4-5-14(13)18/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone?
(5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone has a molecular weight of 459.13 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-iodophenyl)-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone is sourced from PubChem (CID 103600033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).