2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile

C15H15N3O — CID 60680530

IUPAC2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile
SMILESN#CCN(CC#N)CC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H15N3O/c16-6-8-18(9-7-17)11-15(19)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,8-9,11H2
InChIKeyLXXWWJWNDGTBSZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.71
Rot. Bonds5

About 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile

2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile (PubChem CID 60680530) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile
PubChem CID60680530
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile
SMILESN#CCN(CC#N)CC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C15H15N3O/c16-6-8-18(9-7-17)11-15(19)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,8-9,11H2
InChIKeyLXXWWJWNDGTBSZ-UHFFFAOYSA-N
XLogP1.71
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[cyclopropyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]propanenitrile
CID 62036641
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680971
2-[cyclopropyl(cyclopropylmethyl)amino]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 64522384
3-[methyl-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]propanoic acid
CID 82136249
2-[cyclopentyl(ethyl)amino]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 43796359
1-(2,3-dihydro-1H-inden-5-yl)-3-methylbutan-1-one
CID 43161092
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
1-(2,3-dihydro-1H-inden-5-yl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethanone
CID 62035275
1-(2,3-dihydro-1H-inden-5-yl)-4-methylpentane-1,3-dione
CID 82115674
N-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]acetamide
CID 82113869
2-(2,3-dihydro-1H-inden-5-yl)-N,N-diethyl-2-oxoacetamide
CID 82118310
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 91962402

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile (CID 60680530) is 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile is N#CCN(CC#N)CC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile?
The InChIKey is LXXWWJWNDGTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-6-8-18(9-7-17)11-15(19)14-5-4-12-2-1-3-13(12)10-14/h4-5,10H,1-3,8-9,11H2.
What are the key properties of 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile?
2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile has a molecular weight of 253.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]acetonitrile is sourced from PubChem (CID 60680530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).