4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid

C13H12ClN3O4 — CID 107809356

IUPAC4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CCOCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C13H12ClN3O4/c14-9-5-8(6-15)1-2-10(9)16-13(20)17-3-4-21-7-11(17)12(18)19/h1-2,5,11H,3-4,7H2,(H,16,20)(H,18,19)
InChIKeyLWCPRDCXPQLITB-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.53
Rot. Bonds2

About 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid

4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid (PubChem CID 107809356) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid
PubChem CID107809356
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CCOCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C13H12ClN3O4/c14-9-5-8(6-15)1-2-10(9)16-13(20)17-3-4-21-7-11(17)12(18)19/h1-2,5,11H,3-4,7H2,(H,16,20)(H,18,19)
InChIKeyLWCPRDCXPQLITB-UHFFFAOYSA-N
XLogP1.53
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid (CID 107809356) is 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid is N#Cc1ccc(NC(=O)N2CCOCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid?
The InChIKey is LWCPRDCXPQLITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c14-9-5-8(6-15)1-2-10(9)16-13(20)17-3-4-21-7-11(17)12(18)19/h1-2,5,11H,3-4,7H2,(H,16,20)(H,18,19).
What are the key properties of 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid?
4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid has a molecular weight of 309.71 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 107809356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).