3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile

C15H14ClN3O2 — CID 102670451

IUPAC3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)NC(=O)C23CCCC3)c(Cl)c1
InChIInChI=1S/C15H14ClN3O2/c16-12-7-10(8-17)3-4-11(12)9-19-14(21)18-13(20)15(19)5-1-2-6-15/h3-4,7H,1-2,5-6,9H2,(H,18,20,21)
InChIKeyYCPKZMYVNZNZCS-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.58
Rot. Bonds2

About 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile

3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile (PubChem CID 102670451) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
PubChem CID102670451
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)NC(=O)C23CCCC3)c(Cl)c1
InChIInChI=1S/C15H14ClN3O2/c16-12-7-10(8-17)3-4-11(12)9-19-14(21)18-13(20)15(19)5-1-2-6-15/h3-4,7H,1-2,5-6,9H2,(H,18,20,21)
InChIKeyYCPKZMYVNZNZCS-UHFFFAOYSA-N
XLogP2.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102665537
1-[(4-chloro-3-fluorophenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 107887894
3-chloro-4-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]benzonitrile
CID 102665681
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626
1-[(4-chloro-3-fluorophenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 107887895
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
3-chloro-4-[(3,3-dimethyl-2,6-dioxopiperazin-1-yl)methyl]benzonitrile
CID 102669763
3-chloro-4-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzonitrile
CID 102665719
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]benzonitrile
CID 13192576
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile (CID 102670451) is 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2C(=O)NC(=O)C23CCCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
The InChIKey is YCPKZMYVNZNZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-12-7-10(8-17)3-4-11(12)9-19-14(21)18-13(20)15(19)5-1-2-6-15/h3-4,7H,1-2,5-6,9H2,(H,18,20,21).
What are the key properties of 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile?
3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile has a molecular weight of 303.75 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102670451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).