4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid

C14H13ClN2O4 — CID 155439069

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C14H13ClN2O4/c1-16-13(18)9-5-10(14(19)20)12(6-11(9)15)17-7-8-3-2-4-21-8/h2-6,17H,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyJUZSVHYWHPNVAL-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.60
Rot. Bonds5

About 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid (PubChem CID 155439069) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid
PubChem CID155439069
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid
SMILESCNC(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C14H13ClN2O4/c1-16-13(18)9-5-10(14(19)20)12(6-11(9)15)17-7-8-3-2-4-21-8/h2-6,17H,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyJUZSVHYWHPNVAL-UHFFFAOYSA-N
XLogP2.60
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid (CID 155439069) is 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid is CNC(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid?
The InChIKey is JUZSVHYWHPNVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-16-13(18)9-5-10(14(19)20)12(6-11(9)15)17-7-8-3-2-4-21-8/h2-6,17H,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid has a molecular weight of 308.72 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid is sourced from PubChem (CID 155439069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).