3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile

C14H13NO — CID 158232023

IUPAC3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile
SMILESCc1cc(C)c2c(c1)CC(C(=O)CC#N)=C2
InChIInChI=1S/C14H13NO/c1-9-5-10(2)13-8-12(7-11(13)6-9)14(16)3-4-15/h5-6,8H,3,7H2,1-2H3
InChIKeyGEMLXQBGYRNZJT-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.73
Rot. Bonds2

About 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile

3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile (PubChem CID 158232023) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile
PubChem CID158232023
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile
SMILESCc1cc(C)c2c(c1)CC(C(=O)CC#N)=C2
InChIInChI=1S/C14H13NO/c1-9-5-10(2)13-8-12(7-11(13)6-9)14(16)3-4-15/h5-6,8H,3,7H2,1-2H3
InChIKeyGEMLXQBGYRNZJT-UHFFFAOYSA-N
XLogP2.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-tert-butyl-1H-inden-2-yl)-3-oxopropanenitrile
CID 160818867
3-oxo-3-(1,2,5,7-tetramethylindol-3-yl)propanenitrile
CID 84741263
1-(2,4,6-trimethylphenyl)but-3-yn-1-one
CID 114962026
1-(2,4,6-trimethylphenyl)pent-4-en-1-one
CID 83700582
3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
CID 166111334
3-(5,6-dimethyl-3-pyridinyl)-3-oxopropanenitrile
CID 130438969
3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820944
2-cyano-N-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
CID 82130384
2-(2-chloroacetyl)-3,5-dimethylbenzonitrile
CID 171015290
2-methoxy-1-(2,4,6-trimethylphenyl)ethanone
CID 15502799
3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanenitrile
CID 82414227
N-cyano-2,4,6-trimethylbenzamide
CID 79194591

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile (CID 158232023) is 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile is Cc1cc(C)c2c(c1)CC(C(=O)CC#N)=C2.
What is the InChIKey of 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile?
The InChIKey is GEMLXQBGYRNZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-9-5-10(2)13-8-12(7-11(13)6-9)14(16)3-4-15/h5-6,8H,3,7H2,1-2H3.
What are the key properties of 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile?
3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile has a molecular weight of 211.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-1H-inden-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 158232023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).