2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile

C14H10BrFN2O2 — CID 65495452

IUPAC2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)C(=O)c3cc(Br)c(F)cc32)CC1
InChIInChI=1S/C14H10BrFN2O2/c15-9-5-8-11(6-10(9)16)18(13(20)12(8)19)7-14(1-2-14)3-4-17/h5-6H,1-3,7H2
InChIKeyQXVIXUBJKMDUFP-UHFFFAOYSA-N
MW337.15 g/mol
LogP2.81
Rot. Bonds3

About 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 65495452) has the molecular formula C14H10BrFN2O2 and a molecular weight of 337.15 g/mol. Its IUPAC name is 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID65495452
Molecular FormulaC14H10BrFN2O2
Molecular Weight337.15 g/mol
Exact Mass335.99
IUPAC Name2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)C(=O)c3cc(Br)c(F)cc32)CC1
InChIInChI=1S/C14H10BrFN2O2/c15-9-5-8-11(6-10(9)16)18(13(20)12(8)19)7-14(1-2-14)3-4-17/h5-6H,1-3,7H2
InChIKeyQXVIXUBJKMDUFP-UHFFFAOYSA-N
XLogP2.81
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.15
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile (CID 65495452) is 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(CN2C(=O)C(=O)c3cc(Br)c(F)cc32)CC1.
What is the InChIKey of 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is QXVIXUBJKMDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2/c15-9-5-8-11(6-10(9)16)18(13(20)12(8)19)7-14(1-2-14)3-4-17/h5-6H,1-3,7H2.
What are the key properties of 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 337.15 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65495452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).