4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile

C12H12ClN3O2 — CID 116980032

IUPAC4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile
SMILESCCOc1ccc(C2CN(C#N)C(=O)N2)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11-4-3-8(5-9(11)13)10-6-16(7-14)12(17)15-10/h3-5,10H,2,6H2,1H3,(H,15,17)
InChIKeyXHBZYTFVCIEMRZ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.29
Rot. Bonds3

About 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile

4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile (PubChem CID 116980032) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile
PubChem CID116980032
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile
SMILESCCOc1ccc(C2CN(C#N)C(=O)N2)cc1Cl
InChIInChI=1S/C12H12ClN3O2/c1-2-18-11-4-3-8(5-9(11)13)10-6-16(7-14)12(17)15-10/h3-5,10H,2,6H2,1H3,(H,15,17)
InChIKeyXHBZYTFVCIEMRZ-UHFFFAOYSA-N
XLogP2.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-ethoxyphenyl)aziridine
CID 82469286
4-(3,4-diethoxyphenyl)azetidin-2-one
CID 131885056
4-(2,4-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile
CID 116979999
2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980138
2-(3-chloro-4-ethoxyphenyl)-3-methyloxirane
CID 116863459
4-(4-methoxy-2,5-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile
CID 116980017
4-(3-chloro-4-ethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110527889
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667989
2-[4-(3-fluoro-4-methoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980141
2-[4-(4-methylphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980124
2-(3-chloro-4-ethoxyphenyl)morpholine
CID 82293187
2-(3-chloro-4-ethoxyphenyl)thiomorpholine
CID 82300236

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile?
The IUPAC name of 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile (CID 116980032) is 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile is CCOc1ccc(C2CN(C#N)C(=O)N2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile?
The InChIKey is XHBZYTFVCIEMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-11-4-3-8(5-9(11)13)10-6-16(7-14)12(17)15-10/h3-5,10H,2,6H2,1H3,(H,15,17).
What are the key properties of 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile?
4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile has a molecular weight of 265.70 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 116980032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).