1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one

C15H18BrFN2O — CID 154989085

IUPAC1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
SMILESCC/C(=C\F)Cn1cc2c(c1Br)CCN(C1CC1)C2=O
InChIInChI=1S/C15H18BrFN2O/c1-2-10(7-17)8-18-9-13-12(14(18)16)5-6-19(15(13)20)11-3-4-11/h7,9,11H,2-6,8H2,1H3/b10-7+
InChIKeyNBJOLNNSUHPBRD-JXMROGBWSA-N
MW341.22 g/mol
LogP3.67
Rot. Bonds4

About 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one

1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 154989085) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
PubChem CID154989085
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one
SMILESCC/C(=C\F)Cn1cc2c(c1Br)CCN(C1CC1)C2=O
InChIInChI=1S/C15H18BrFN2O/c1-2-10(7-17)8-18-9-13-12(14(18)16)5-6-19(15(13)20)11-3-4-11/h7,9,11H,2-6,8H2,1H3/b10-7+
InChIKeyNBJOLNNSUHPBRD-JXMROGBWSA-N
XLogP3.67
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one (CID 154989085) is 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one is CC/C(=C\F)Cn1cc2c(c1Br)CCN(C1CC1)C2=O.
What is the InChIKey of 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is NBJOLNNSUHPBRD-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-2-10(7-17)8-18-9-13-12(14(18)16)5-6-19(15(13)20)11-3-4-11/h7,9,11H,2-6,8H2,1H3/b10-7+.
What are the key properties of 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one?
1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 341.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-cyclopropyl-2-[(2E)-2-(fluoromethylidene)butyl]-6,7-dihydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 154989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).