4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile

C14H17N3O — CID 117015060

IUPAC4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
SMILESCC1CNCCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C14H17N3O/c1-11-10-16-7-2-8-17(14(11)18)13-5-3-12(9-15)4-6-13/h3-6,11,16H,2,7-8,10H2,1H3
InChIKeyRVLVIRIPUUNCFW-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.52
Rot. Bonds1

About 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile

4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile (PubChem CID 117015060) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
PubChem CID117015060
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile
SMILESCC1CNCCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C14H17N3O/c1-11-10-16-7-2-8-17(14(11)18)13-5-3-12(9-15)4-6-13/h3-6,11,16H,2,7-8,10H2,1H3
InChIKeyRVLVIRIPUUNCFW-UHFFFAOYSA-N
XLogP1.52
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenyl)-3-methyl-1,5-diazocan-2-one
CID 117015023
4-(3-methyl-2-oxopiperazin-1-yl)benzonitrile
CID 83534275
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
1,3-dimethyl-1,5-diazocan-2-one
CID 13418870
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
4-[(2R,5R)-4-(4-cyanophenyl)-2,5-dimethyl-3,6-dioxopiperazin-1-yl]benzonitrile
CID 10617408
4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 167958959
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
4-[4-(3-methylpiperidin-4-yl)piperazin-1-yl]benzonitrile
CID 70060153
4-[4-[(3R,4S)-3-methylpiperidin-4-yl]piperazin-1-yl]benzonitrile
CID 70060159
7-methyl-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidine-9-carbonitrile
CID 15760031
4-[3-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-oxopiperidin-1-yl]benzonitrile
CID 75499312

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile?
The IUPAC name of 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile (CID 117015060) is 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile?
The canonical SMILES for 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile is CC1CNCCCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile?
The InChIKey is RVLVIRIPUUNCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11-10-16-7-2-8-17(14(11)18)13-5-3-12(9-15)4-6-13/h3-6,11,16H,2,7-8,10H2,1H3.
What are the key properties of 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile?
4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxo-1,5-diazocan-1-yl)benzonitrile is sourced from PubChem (CID 117015060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).