2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione

C14H17BrN2O3 — CID 10854688

IUPAC2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
SMILESCCOc1nc(C)cc2c1C(=O)N(CCCCBr)C2=O
InChIInChI=1S/C14H17BrN2O3/c1-3-20-12-11-10(8-9(2)16-12)13(18)17(14(11)19)7-5-4-6-15/h8H,3-7H2,1-2H3
InChIKeyVUJPYOKMAPKXRH-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.56
Rot. Bonds6

About 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione

2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 10854688) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID10854688
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione
SMILESCCOc1nc(C)cc2c1C(=O)N(CCCCBr)C2=O
InChIInChI=1S/C14H17BrN2O3/c1-3-20-12-11-10(8-9(2)16-12)13(18)17(14(11)19)7-5-4-6-15/h8H,3-7H2,1-2H3
InChIKeyVUJPYOKMAPKXRH-UHFFFAOYSA-N
XLogP2.56
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromopropyl)-5,6-dimethoxyisoindole-1,3-dione
CID 12518802
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747
6-ethoxy-1,4-dimethylpyrimidin-2-one
CID 58719920
2-(4-bromobutyl)-5-fluoroisoindole-1,3-dione
CID 146674070
1-(3-bromopropyl)-3,4-dimethylpyrrole-2,5-dione
CID 146673829
2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
2-heptyl-4,6-dihydroxyisoindole-1,3-dione
CID 132502949
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione (CID 10854688) is 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione is CCOc1nc(C)cc2c1C(=O)N(CCCCBr)C2=O.
What is the InChIKey of 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is VUJPYOKMAPKXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-3-20-12-11-10(8-9(2)16-12)13(18)17(14(11)19)7-5-4-6-15/h8H,3-7H2,1-2H3.
What are the key properties of 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione?
2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 341.21 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-4-ethoxy-6-methylpyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 10854688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).