5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

C12H10ClNO3 — CID 6620963

IUPAC5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESO=C(O)C1OC(c2cccc(Cl)c2)=NC12CC2
InChIInChI=1S/C12H10ClNO3/c13-8-3-1-2-7(6-8)10-14-12(4-5-12)9(17-10)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)
InChIKeyGTAKFTHYXMGZGB-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.10
Rot. Bonds2

About 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid

5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (PubChem CID 6620963) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
PubChem CID6620963
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
SMILESO=C(O)C1OC(c2cccc(Cl)c2)=NC12CC2
InChIInChI=1S/C12H10ClNO3/c13-8-3-1-2-7(6-8)10-14-12(4-5-12)9(17-10)11(15)16/h1-3,6,9H,4-5H2,(H,15,16)
InChIKeyGTAKFTHYXMGZGB-UHFFFAOYSA-N
XLogP2.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(Trifluoromethyl)phenyl]-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 102408872
Methyl 5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10513688
5-Phenyl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid
CID 10656384
4-Ethyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 149611434
Methyl 5-(2-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10611755
Methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
CID 10683136
2-[(3-Chlorophenyl)methoxy]-2-cyclopropylacetic acid
CID 65697180
2-(2-Chlorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84790460
2-(4-Chlorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84790461
2-(3-Chlorophenyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 84790462
[2-(3-Chlorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]methyl acetate
CID 102202225
2-[2-(3-Chlorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
CID 115060993

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid (CID 6620963) is 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is O=C(O)C1OC(c2cccc(Cl)c2)=NC12CC2.
What is the InChIKey of 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
The InChIKey is GTAKFTHYXMGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-8-3-1-2-7(6-8)10-14-12(4-5-12)9(17-10)11(15)16/h1-3,6,9H,4-5H2,(H,15,16).
What are the key properties of 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid?
5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid has a molecular weight of 251.67 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylic acid is sourced from PubChem (CID 6620963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).