2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile

C12H12N2O — CID 102571164

IUPAC2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile
SMILESCc1cccc2c1N(C)C(=O)C2CC#N
InChIInChI=1S/C12H12N2O/c1-8-4-3-5-9-10(6-7-13)12(15)14(2)11(8)9/h3-5,10H,6H2,1-2H3
InChIKeyLKKNHDVUJCIQBF-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.97
Rot. Bonds1

About 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile

2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile (PubChem CID 102571164) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile
PubChem CID102571164
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile
SMILESCc1cccc2c1N(C)C(=O)C2CC#N
InChIInChI=1S/C12H12N2O/c1-8-4-3-5-9-10(6-7-13)12(15)14(2)11(8)9/h3-5,10H,6H2,1-2H3
InChIKeyLKKNHDVUJCIQBF-UHFFFAOYSA-N
XLogP1.97
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-ethyl-1-methyl-2-oxo-3H-indol-3-yl)acetonitrile
CID 102571165
5,6-dimethyl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 68975938
1-methyl-3-prop-2-ynyl-3H-indol-2-one
CID 141131768
2-(1-methyl-2-oxo-5-propyl-3H-indol-3-yl)acetonitrile
CID 102571207
2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile
CID 84639494
1,8-dimethyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 84623020
(3R,4R)-1,8-dimethyl-3-(4-methylphenyl)sulfanyl-4-phenyl-3,4-dihydroquinolin-2-one
CID 134854352
2,4,5-trimethyl-1,4-benzoxazin-3-one
CID 83753043
3-[4-(2-methylphenyl)-2-oxoimidazolidin-1-yl]propanenitrile
CID 116980283
2-(7-methyl-2,3-dioxoindol-1-yl)acetonitrile
CID 4730287
2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
CID 141167132
3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one
CID 114997647

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile?
The IUPAC name of 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile (CID 102571164) is 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile.
What is the SMILES notation for 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile?
The canonical SMILES for 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile is Cc1cccc2c1N(C)C(=O)C2CC#N.
What is the InChIKey of 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile?
The InChIKey is LKKNHDVUJCIQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-8-4-3-5-9-10(6-7-13)12(15)14(2)11(8)9/h3-5,10H,6H2,1-2H3.
What are the key properties of 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile?
2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-dimethyl-2-oxo-3H-indol-3-yl)acetonitrile is sourced from PubChem (CID 102571164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).