4-(3-chloroanilino)oxane-4-carboxylic acid

C12H14ClNO3 — CID 60990859

IUPAC4-(3-chloroanilino)oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C12H14ClNO3/c13-9-2-1-3-10(8-9)14-12(11(15)16)4-6-17-7-5-12/h1-3,8,14H,4-7H2,(H,15,16)
InChIKeyGCLOTFVHWWNKCC-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.39
Rot. Bonds3

About 4-(3-chloroanilino)oxane-4-carboxylic acid

4-(3-chloroanilino)oxane-4-carboxylic acid (PubChem CID 60990859) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-(3-chloroanilino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)oxane-4-carboxylic acid
PubChem CID60990859
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-(3-chloroanilino)oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C12H14ClNO3/c13-9-2-1-3-10(8-9)14-12(11(15)16)4-6-17-7-5-12/h1-3,8,14H,4-7H2,(H,15,16)
InChIKeyGCLOTFVHWWNKCC-UHFFFAOYSA-N
XLogP2.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069
4-(4-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292195
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
1'-(3-chloroanilino)-2-(4-chlorophenyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylic acid
CID 164582838
2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
4-(4-cyanoanilino)oxane-4-carboxylic acid
CID 78969349
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-chloroanilino)oxane-4-carboxylic acid (CID 60990859) is 4-(3-chloroanilino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-chloroanilino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-chloroanilino)oxane-4-carboxylic acid is O=C(O)C1(Nc2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 4-(3-chloroanilino)oxane-4-carboxylic acid?
The InChIKey is GCLOTFVHWWNKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-9-2-1-3-10(8-9)14-12(11(15)16)4-6-17-7-5-12/h1-3,8,14H,4-7H2,(H,15,16).
What are the key properties of 4-(3-chloroanilino)oxane-4-carboxylic acid?
4-(3-chloroanilino)oxane-4-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)oxane-4-carboxylic acid is sourced from PubChem (CID 60990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).