5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid

C13H11ClN2O4 — CID 102688731

IUPAC5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESN#Cc1ccc(Cl)c(NC(=O)C2CCC(C(=O)O)O2)c1
InChIInChI=1S/C13H11ClN2O4/c14-8-2-1-7(6-15)5-9(8)16-12(17)10-3-4-11(20-10)13(18)19/h1-2,5,10-11H,3-4H2,(H,16,17)(H,18,19)
InChIKeyCTAZEPIVSMTRDA-UHFFFAOYSA-N
MW294.69 g/mol
LogP1.78
Rot. Bonds3

About 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid

5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688731) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102688731
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
SMILESN#Cc1ccc(Cl)c(NC(=O)C2CCC(C(=O)O)O2)c1
InChIInChI=1S/C13H11ClN2O4/c14-8-2-1-7(6-15)5-9(8)16-12(17)10-3-4-11(20-10)13(18)19/h1-2,5,10-11H,3-4H2,(H,16,17)(H,18,19)
InChIKeyCTAZEPIVSMTRDA-UHFFFAOYSA-N
XLogP1.78
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5S)-5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945464
(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123
(2R,5S)-5-[(2-chloro-5-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944727
3-[(2-chloro-5-cyanophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550953
5-[(5-chloro-2-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687943
(2R,5S)-5-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944688
(2R,5S)-5-[(3,5-dichloro-4-hydroxyphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107677682
N-(2-chloro-5-cyanophenyl)-2-cycloheptylacetamide
CID 115687176
5-[(2-cyano-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687786
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783
5-[(2-bromophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687619
1-(2-chloro-5-cyanophenyl)-3-(3,5-dichlorophenyl)urea
CID 107653480

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid (CID 102688731) is 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid is N#Cc1ccc(Cl)c(NC(=O)C2CCC(C(=O)O)O2)c1.
What is the InChIKey of 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is CTAZEPIVSMTRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-8-2-1-7(6-15)5-9(8)16-12(17)10-3-4-11(20-10)13(18)19/h1-2,5,10-11H,3-4H2,(H,16,17)(H,18,19).
What are the key properties of 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).