4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid

C13H13ClN2O3 — CID 115292195

IUPAC4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H13ClN2O3/c14-10-1-2-11(9(7-10)8-15)16-13(12(17)18)3-5-19-6-4-13/h1-2,7,16H,3-6H2,(H,17,18)
InChIKeyWVSVMLHWRBEHOA-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.26
Rot. Bonds3

About 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid

4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid (PubChem CID 115292195) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
PubChem CID115292195
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
SMILESN#Cc1cc(Cl)ccc1NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H13ClN2O3/c14-10-1-2-11(9(7-10)8-15)16-13(12(17)18)3-5-19-6-4-13/h1-2,7,16H,3-6H2,(H,17,18)
InChIKeyWVSVMLHWRBEHOA-UHFFFAOYSA-N
XLogP2.26
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
3-(4-chloro-2-nitroanilino)oxolane-3-carboxylic acid
CID 64887931
4-(4-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 115292235
4-(3-cyano-2-nitroanilino)oxane-4-carboxylic acid
CID 104717405
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid (CID 115292195) is 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid is N#Cc1cc(Cl)ccc1NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid?
The InChIKey is WVSVMLHWRBEHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-10-1-2-11(9(7-10)8-15)16-13(12(17)18)3-5-19-6-4-13/h1-2,7,16H,3-6H2,(H,17,18).
What are the key properties of 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid?
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 115292195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).