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

C9H13N3O2 — CID 102889015

IUPAC3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
SMILESCN1CCCN(C(=O)CC#N)CC1=O
InChIInChI=1S/C9H13N3O2/c1-11-5-2-6-12(7-9(11)14)8(13)3-4-10/h2-3,5-7H2,1H3
InChIKeyGDDCOWWRURPIKV-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.41
Rot. Bonds1

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

3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile (PubChem CID 102889015) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
PubChem CID102889015
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile
SMILESCN1CCCN(C(=O)CC#N)CC1=O
InChIInChI=1S/C9H13N3O2/c1-11-5-2-6-12(7-9(11)14)8(13)3-4-10/h2-3,5-7H2,1H3
InChIKeyGDDCOWWRURPIKV-UHFFFAOYSA-N
XLogP-0.41
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107036798
4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888829
1-methyl-4-(pyrrolidine-1-carbonyl)-1,4-diazepan-2-one
CID 102847763
1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,4-diazepan-2-one
CID 102847813
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
1-methyl-4-propanoylpiperazin-2-one
CID 64693548
4-[2-[4-(aminomethyl)cyclohexyl]acetyl]-1-methyl-1,4-diazepan-2-one
CID 102892849
methyl N-cyano-4-methyl-3-oxo-1,4-diazepane-1-carboximidothioate
CID 102889038
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]-1-methyl-1,4-diazepan-2-one
CID 102888805
3-oxo-3-(3-oxopiperazin-1-yl)propanenitrile
CID 24700108
4-(1-aminocyclohexanecarbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888896
ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 144539279

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile (CID 102889015) is 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile is CN1CCCN(C(=O)CC#N)CC1=O.
What is the InChIKey of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile?
The InChIKey is GDDCOWWRURPIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-11-5-2-6-12(7-9(11)14)8(13)3-4-10/h2-3,5-7H2,1H3.
What are the key properties of 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile?
3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile has a molecular weight of 195.22 g/mol, XLogP of -0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-oxo-1,4-diazepan-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 102889015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).