4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

C14H12ClFN2O2 — CID 79336431

IUPAC4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H12ClFN2O2/c1-14(2,7-17)3-4-18-11-6-10(16)9(15)5-8(11)12(19)13(18)20/h5-6H,3-4H2,1-2H3
InChIKeyDQRTXZAKKKKIII-UHFFFAOYSA-N
MW294.71 g/mol
LogP2.95
Rot. Bonds3

About 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile

4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 79336431) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID79336431
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1C(=O)C(=O)c2cc(Cl)c(F)cc21
InChIInChI=1S/C14H12ClFN2O2/c1-14(2,7-17)3-4-18-11-6-10(16)9(15)5-8(11)12(19)13(18)20/h5-6H,3-4H2,1-2H3
InChIKeyDQRTXZAKKKKIII-UHFFFAOYSA-N
XLogP2.95
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 52.95
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

5-chloro-1-(3,3-dimethylbutyl)-6-fluoroindole-2,3-dione
CID 79336562
4-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65253611
6-(6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylhexanenitrile
CID 106712908
4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65252928
5-(5-bromo-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
CID 65255661
5-chloro-6-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
CID 79336013
5-chloro-6-fluoro-1-[(1-methylpyrazol-3-yl)methyl]indole-2,3-dione
CID 82866233
2-[(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 79348912
5-bromo-6-fluoro-1-(3-hydroxy-3-methylbutyl)indole-2,3-dione
CID 79360398
4-(5,7-dimethyl-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65253716
5-(5-ethyl-2,3-dioxoindol-1-yl)-2,2-dimethylpentanenitrile
CID 65255931
5-chloro-6-fluoro-1-[(2-fluorophenyl)methyl]indole-2,3-dione
CID 79342057

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile (CID 79336431) is 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1C(=O)C(=O)c2cc(Cl)c(F)cc21.
What is the InChIKey of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is DQRTXZAKKKKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-14(2,7-17)3-4-18-11-6-10(16)9(15)5-8(11)12(19)13(18)20/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile?
4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 294.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79336431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).