3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile

C14H14ClN3O2 — CID 102665628

IUPAC3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile
SMILESCCCC1NC(=O)N(Cc2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C14H14ClN3O2/c1-2-3-12-13(19)18(14(20)17-12)8-10-5-4-9(7-16)6-11(10)15/h4-6,12H,2-3,8H2,1H3,(H,17,20)
InChIKeyPINGHMGIRDVFDA-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile

3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile (PubChem CID 102665628) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile
PubChem CID102665628
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile
SMILESCCCC1NC(=O)N(Cc2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C14H14ClN3O2/c1-2-3-12-13(19)18(14(20)17-12)8-10-5-4-9(7-16)6-11(10)15/h4-6,12H,2-3,8H2,1H3,(H,17,20)
InChIKeyPINGHMGIRDVFDA-UHFFFAOYSA-N
XLogP2.43
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile (CID 102665628) is 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile is CCCC1NC(=O)N(Cc2ccc(C#N)cc2Cl)C1=O.
What is the InChIKey of 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile?
The InChIKey is PINGHMGIRDVFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-2-3-12-13(19)18(14(20)17-12)8-10-5-4-9(7-16)6-11(10)15/h4-6,12H,2-3,8H2,1H3,(H,17,20).
What are the key properties of 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile?
3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile has a molecular weight of 291.74 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).