2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile

C13H12ClN3O2 — CID 91613831

IUPAC2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile
SMILESCc1c(-n2c(O)c(C)n(C)c2=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H12ClN3O2/c1-7-10(5-4-9(6-15)11(7)14)17-12(18)8(2)16(3)13(17)19/h4-5,18H,1-3H3
InChIKeyBBDYXQMSJQNHRL-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.02
Rot. Bonds1

About 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile

2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile (PubChem CID 91613831) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile
PubChem CID91613831
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile
SMILESCc1c(-n2c(O)c(C)n(C)c2=O)ccc(C#N)c1Cl
InChIInChI=1S/C13H12ClN3O2/c1-7-10(5-4-9(6-15)11(7)14)17-12(18)8(2)16(3)13(17)19/h4-5,18H,1-3H3
InChIKeyBBDYXQMSJQNHRL-UHFFFAOYSA-N
XLogP2.02
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[(1S,7S)-5-hydroxy-8-(2-methylpropanoyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91436872
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91449101
(4-methoxyphenyl) (1S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91272809
2-chloro-4-[5-hydroxy-8-(5-methyl-1,2-oxazole-3-carbonyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 91384074
2-chloro-4-[8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]-3-methylbenzonitrile
CID 90752602
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(2S,3R)-2,3-dimethyl-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 147794640
2-chloro-4-[(4R,5S)-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methylbenzonitrile
CID 123173561
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(cyclohexylmethyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 90889009
but-3-ynyl (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91538610
(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
CID 91588568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile (CID 91613831) is 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile is Cc1c(-n2c(O)c(C)n(C)c2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile?
The InChIKey is BBDYXQMSJQNHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-10(5-4-9(6-15)11(7)14)17-12(18)8(2)16(3)13(17)19/h4-5,18H,1-3H3.
What are the key properties of 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile?
2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile has a molecular weight of 277.71 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-hydroxy-3,4-dimethyl-2-oxoimidazol-1-yl)-3-methylbenzonitrile is sourced from PubChem (CID 91613831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).