[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate

C17H14ClN3O4 — CID 118676237

IUPAC[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate
SMILESCC(=O)OCC1(C)Cc2ncn(-c3ccc(C#N)c(Cl)c3)c2C(=O)O1
InChIInChI=1S/C17H14ClN3O4/c1-10(22)24-8-17(2)6-14-15(16(23)25-17)21(9-20-14)12-4-3-11(7-19)13(18)5-12/h3-5,9H,6,8H2,1-2H3
InChIKeyQJSHKEKYZLQTNR-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.43
Rot. Bonds3

About [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate

[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate (PubChem CID 118676237) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate
PubChem CID118676237
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate
SMILESCC(=O)OCC1(C)Cc2ncn(-c3ccc(C#N)c(Cl)c3)c2C(=O)O1
InChIInChI=1S/C17H14ClN3O4/c1-10(22)24-8-17(2)6-14-15(16(23)25-17)21(9-20-14)12-4-3-11(7-19)13(18)5-12/h3-5,9H,6,8H2,1-2H3
InChIKeyQJSHKEKYZLQTNR-UHFFFAOYSA-N
XLogP2.43
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate with MolForge

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Related Compounds

(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide
CID 163919058
3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)
CID 157209068
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
CID 121248198
3-(2,3-dihydro-1H-inden-5-yl)-6-methyl-6-(nitrosomethyl)-7H-pyrano[3,4-d]imidazol-4-one
CID 134592736
2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile
CID 155370351
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-4-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 134474937
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-chloro-4-[(6S)-6-methyl-4,7-dioxo-5-azaspiro[2.4]heptan-5-yl]benzonitrile
CID 59556910
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
CID 143759878
methyl 3-amino-4-cyano-1-(2-ethyl-2-methyl-4-oxo-3H-chromen-6-yl)pyrrole-2-carboxylate
CID 168546335

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate?
The IUPAC name of [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate (CID 118676237) is [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate.
What is the SMILES notation for [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate?
The canonical SMILES for [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate is CC(=O)OCC1(C)Cc2ncn(-c3ccc(C#N)c(Cl)c3)c2C(=O)O1.
What is the InChIKey of [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate?
The InChIKey is QJSHKEKYZLQTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-10(22)24-8-17(2)6-14-15(16(23)25-17)21(9-20-14)12-4-3-11(7-19)13(18)5-12/h3-5,9H,6,8H2,1-2H3.
What are the key properties of [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate?
[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate has a molecular weight of 359.77 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate is sourced from PubChem (CID 118676237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).