4-(3-oxopiperazine-1-carbonyl)benzonitrile

C12H11N3O2 — CID 24699494

IUPAC4-(3-oxopiperazine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C12H11N3O2/c13-7-9-1-3-10(4-2-9)12(17)15-6-5-14-11(16)8-15/h1-4H,5-6,8H2,(H,14,16)
InChIKeyQBWGTVIHFAVLBP-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.13
Rot. Bonds1

About 4-(3-oxopiperazine-1-carbonyl)benzonitrile

4-(3-oxopiperazine-1-carbonyl)benzonitrile (PubChem CID 24699494) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(3-oxopiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxopiperazine-1-carbonyl)benzonitrile
PubChem CID24699494
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-(3-oxopiperazine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C12H11N3O2/c13-7-9-1-3-10(4-2-9)12(17)15-6-5-14-11(16)8-15/h1-4H,5-6,8H2,(H,14,16)
InChIKeyQBWGTVIHFAVLBP-UHFFFAOYSA-N
XLogP0.13
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
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4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
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4-(4-hydrazinylbenzoyl)piperazin-2-one
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4-(4-methylsulfonylbenzoyl)piperazin-2-one
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4-[4-[(dimethylamino)methyl]benzoyl]piperazin-2-one
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4-(7-oxo-1,4,8-oxadiazecane-4-carbonyl)benzonitrile
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4-(azepane-1-carbonyl)benzonitrile
CID 7964092
N-[4-(3-oxopiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 35795642
4-[4-(tetrazol-1-yl)benzoyl]piperazin-2-one
CID 47111544
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4-[4-[(5-oxo-1,2-dihydropyrrol-3-yl)amino]benzoyl]piperazin-2-one
CID 125433756

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 4-(3-oxopiperazine-1-carbonyl)benzonitrile (CID 24699494) is 4-(3-oxopiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(3-oxopiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(3-oxopiperazine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of 4-(3-oxopiperazine-1-carbonyl)benzonitrile?
The InChIKey is QBWGTVIHFAVLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-7-9-1-3-10(4-2-9)12(17)15-6-5-14-11(16)8-15/h1-4H,5-6,8H2,(H,14,16).
What are the key properties of 4-(3-oxopiperazine-1-carbonyl)benzonitrile?
4-(3-oxopiperazine-1-carbonyl)benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 24699494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).