2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile

C14H11BrN2O2 — CID 65498202

IUPAC2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)C(=O)c3cccc(Br)c32)CC1
InChIInChI=1S/C14H11BrN2O2/c15-10-3-1-2-9-11(10)17(13(19)12(9)18)8-14(4-5-14)6-7-16/h1-3H,4-6,8H2
InChIKeyDKNKBKIUKYXYIV-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.67
Rot. Bonds3

About 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 65498202) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID65498202
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)C(=O)c3cccc(Br)c32)CC1
InChIInChI=1S/C14H11BrN2O2/c15-10-3-1-2-9-11(10)17(13(19)12(9)18)8-14(4-5-14)6-7-16/h1-3H,4-6,8H2
InChIKeyDKNKBKIUKYXYIV-UHFFFAOYSA-N
XLogP2.67
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495452
2-[1-[(4-chloro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495661
2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65497144
7-bromo-1-(cyclopropylmethyl)indole-2,3-dione
CID 61356437
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
7-bromo-1-pent-3-ynylindole-2,3-dione
CID 104808154
6-(7-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
CID 106712913
3-[(7-bromo-2,3-dioxoindol-1-yl)methyl]pyridine-2-carbonitrile
CID 62894090
7-bromo-1-pentylindole-2,3-dione
CID 61356330
7-bromo-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61387766
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633
7-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 60711537

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile (CID 65498202) is 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(CN2C(=O)C(=O)c3cccc(Br)c32)CC1.
What is the InChIKey of 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is DKNKBKIUKYXYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-10-3-1-2-9-11(10)17(13(19)12(9)18)8-14(4-5-14)6-7-16/h1-3H,4-6,8H2.
What are the key properties of 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 319.16 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65498202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).