4-chloro-5-methylfuran-2-carboxylic acid

C6H5ClO3 — CID 81446002

IUPAC4-chloro-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1Cl
InChIInChI=1S/C6H5ClO3/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9)
InChIKeyICDNXUHLROAVAU-UHFFFAOYSA-N
MW160.56 g/mol
LogP1.94
Rot. Bonds1

About 4-chloro-5-methylfuran-2-carboxylic acid

4-chloro-5-methylfuran-2-carboxylic acid (PubChem CID 81446002) has the molecular formula C6H5ClO3 and a molecular weight of 160.56 g/mol. Its IUPAC name is 4-chloro-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-methylfuran-2-carboxylic acid
PubChem CID81446002
Molecular FormulaC6H5ClO3
Molecular Weight160.56 g/mol
Exact Mass159.99
IUPAC Name4-chloro-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1Cl
InChIInChI=1S/C6H5ClO3/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9)
InChIKeyICDNXUHLROAVAU-UHFFFAOYSA-N
XLogP1.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.56
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-4-sulfanylfuran-2-carboxylic acid
CID 89383113
4-chloro-5-methoxyfuran-2-carboxylic acid
CID 97035111
6-chloro-5-methyl-1-benzofuran-2-carboxylic acid
CID 130064962
4-chloro-5-(diethylamino)furan-2-carboxylic acid
CID 83887850
4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
4-methoxycarbonyl-5-methylfuran-2-carboxylic acid
CID 55212082
4-[(2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 22687747
4-[(4-amino-2-chlorophenyl)sulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 55054156
4-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]-5-methylfuran-2-carboxylic acid
CID 174451104
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
5-chloro-2-methylfuran-3-carboxylic acid
CID 18938015
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-chloro-5-methylfuran-2-carboxylic acid (CID 81446002) is 4-chloro-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1Cl.
What is the InChIKey of 4-chloro-5-methylfuran-2-carboxylic acid?
The InChIKey is ICDNXUHLROAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3/c1-3-4(7)2-5(10-3)6(8)9/h2H,1H3,(H,8,9).
What are the key properties of 4-chloro-5-methylfuran-2-carboxylic acid?
4-chloro-5-methylfuran-2-carboxylic acid has a molecular weight of 160.56 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 81446002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).