4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile

C13H15N3O — CID 102846620

IUPAC4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C13H15N3O/c1-15-7-2-8-16(10-13(15)17)12-5-3-11(9-14)4-6-12/h3-6H,2,7-8,10H2,1H3
InChIKeyIHIFBHOFAGTXLC-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.23
Rot. Bonds1

About 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile

4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 102846620) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID102846620
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCN1CCCN(c2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C13H15N3O/c1-15-7-2-8-16(10-13(15)17)12-5-3-11(9-14)4-6-12/h3-6H,2,7-8,10H2,1H3
InChIKeyIHIFBHOFAGTXLC-UHFFFAOYSA-N
XLogP1.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[(1R)-1-hydroxyethyl]-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102889533
5-amino-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
CID 103469314
4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]benzonitrile
CID 133336956
2-methyl-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carbonitrile
CID 102889041
4-(3-oxopyrrolidin-1-yl)benzonitrile
CID 55265477
4-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846607
N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]formamide
CID 130280941
4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889713
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile (CID 102846620) is 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile is CN1CCCN(c2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is IHIFBHOFAGTXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-15-7-2-8-16(10-13(15)17)12-5-3-11(9-14)4-6-12/h3-6H,2,7-8,10H2,1H3.
What are the key properties of 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile?
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 102846620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).