4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile

C15H15N3O2 — CID 76931950

IUPAC4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)N2CCNC(=O)CC2)cc1
InChIInChI=1S/C15H15N3O2/c16-11-13-3-1-12(2-4-13)5-6-15(20)18-9-7-14(19)17-8-10-18/h1-6H,7-10H2,(H,17,19)
InChIKeyWXYCXUADRDUWSX-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.92
Rot. Bonds2

About 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile

4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile (PubChem CID 76931950) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
PubChem CID76931950
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile
SMILESN#Cc1ccc(C=CC(=O)N2CCNC(=O)CC2)cc1
InChIInChI=1S/C15H15N3O2/c16-11-13-3-1-12(2-4-13)5-6-15(20)18-9-7-14(19)17-8-10-18/h1-6H,7-10H2,(H,17,19)
InChIKeyWXYCXUADRDUWSX-UHFFFAOYSA-N
XLogP0.92
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 678137
1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
CID 55026077
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
1-[(E)-but-2-enoyl]-1,4-diazepan-5-one
CID 63004581
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
1-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]-1,4-diazepan-5-one
CID 55152085
4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 9117678
4-[(E)-3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 8892929
(2,5-dioxopyrrolidin-1-yl) (E)-3-(4-cyanophenyl)prop-2-enoate
CID 173062460
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile (CID 76931950) is 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile is N#Cc1ccc(C=CC(=O)N2CCNC(=O)CC2)cc1.
What is the InChIKey of 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile?
The InChIKey is WXYCXUADRDUWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-11-13-3-1-12(2-4-13)5-6-15(20)18-9-7-14(19)17-8-10-18/h1-6H,7-10H2,(H,17,19).
What are the key properties of 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile?
4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 76931950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).