4-chloro-5-(diethylamino)furan-2-carboxylic acid

C9H12ClNO3 — CID 83887850

IUPAC4-chloro-5-(diethylamino)furan-2-carboxylic acid
SMILESCCN(CC)c1oc(C(=O)O)cc1Cl
InChIInChI=1S/C9H12ClNO3/c1-3-11(4-2)8-6(10)5-7(14-8)9(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyLSSHGYDEVDPBQY-UHFFFAOYSA-N
MW217.65 g/mol
LogP2.48
Rot. Bonds4

About 4-chloro-5-(diethylamino)furan-2-carboxylic acid

4-chloro-5-(diethylamino)furan-2-carboxylic acid (PubChem CID 83887850) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 4-chloro-5-(diethylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-(diethylamino)furan-2-carboxylic acid
PubChem CID83887850
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name4-chloro-5-(diethylamino)furan-2-carboxylic acid
SMILESCCN(CC)c1oc(C(=O)O)cc1Cl
InChIInChI=1S/C9H12ClNO3/c1-3-11(4-2)8-6(10)5-7(14-8)9(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyLSSHGYDEVDPBQY-UHFFFAOYSA-N
XLogP2.48
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(diethylamino)furan-2-carboxylic acid?
The IUPAC name of 4-chloro-5-(diethylamino)furan-2-carboxylic acid (CID 83887850) is 4-chloro-5-(diethylamino)furan-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-(diethylamino)furan-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-(diethylamino)furan-2-carboxylic acid is CCN(CC)c1oc(C(=O)O)cc1Cl.
What is the InChIKey of 4-chloro-5-(diethylamino)furan-2-carboxylic acid?
The InChIKey is LSSHGYDEVDPBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-3-11(4-2)8-6(10)5-7(14-8)9(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-chloro-5-(diethylamino)furan-2-carboxylic acid?
4-chloro-5-(diethylamino)furan-2-carboxylic acid has a molecular weight of 217.65 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(diethylamino)furan-2-carboxylic acid is sourced from PubChem (CID 83887850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).