(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile

C17H20N2O — CID 11011008

IUPAC(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile
SMILESCC/C(C)=C(\C#N)N1c2cc(C)ccc2C(=O)C1(C)C
InChIInChI=1S/C17H20N2O/c1-6-12(3)15(10-18)19-14-9-11(2)7-8-13(14)16(20)17(19,4)5/h7-9H,6H2,1-5H3/b15-12+
InChIKeyBTCWCKPOJUNZEG-NTCAYCPXSA-N
MW268.36 g/mol
LogP3.98
Rot. Bonds2

About (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile

(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile (PubChem CID 11011008) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile
PubChem CID11011008
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile
SMILESCC/C(C)=C(\C#N)N1c2cc(C)ccc2C(=O)C1(C)C
InChIInChI=1S/C17H20N2O/c1-6-12(3)15(10-18)19-14-9-11(2)7-8-13(14)16(20)17(19,4)5/h7-9H,6H2,1-5H3/b15-12+
InChIKeyBTCWCKPOJUNZEG-NTCAYCPXSA-N
XLogP3.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethyl-4-methylphenyl)methylidene]butanenitrile
CID 175214868
1-(2-cyano-5-methylphenyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070641
2,2,6-trimethyl-1,1-dioxo-1-benzothiophen-3-one
CID 70866256
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile
CID 91149383
2,3,3,5-tetramethylisoindol-1-one
CID 58289825
6,13-bis(2,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1035548
2-[2-oxo-2-(4,4,7-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2865922
5-methylisoindole-1,3-dione;propane
CID 156794481
methyl 1,6-dimethyl-3-oxo-2-prop-2-enylindole-2-carboxylate
CID 167424376
1-(2-cyano-5-methylphenyl)-4-propylpiperidine-4-carboxylic acid
CID 63126431
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile?
The IUPAC name of (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile (CID 11011008) is (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile.
What is the SMILES notation for (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile?
The canonical SMILES for (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile is CC/C(C)=C(\C#N)N1c2cc(C)ccc2C(=O)C1(C)C.
What is the InChIKey of (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile?
The InChIKey is BTCWCKPOJUNZEG-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H20N2O/c1-6-12(3)15(10-18)19-14-9-11(2)7-8-13(14)16(20)17(19,4)5/h7-9H,6H2,1-5H3/b15-12+.
What are the key properties of (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile?
(E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile has a molecular weight of 268.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-2-(2,2,6-trimethyl-3-oxoindol-1-yl)pent-2-enenitrile is sourced from PubChem (CID 11011008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).