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

C13H11ClN2O4 — CID 155439079

IUPAC5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESNC(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H11ClN2O4/c14-10-5-11(16-6-7-2-1-3-20-7)9(13(18)19)4-8(10)12(15)17/h1-5,16H,6H2,(H2,15,17)(H,18,19)
InChIKeyHKIFOLKQMQEHTC-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.34
Rot. Bonds5

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

5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid (PubChem CID 155439079) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
PubChem CID155439079
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESNC(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H11ClN2O4/c14-10-5-11(16-6-7-2-1-3-20-7)9(13(18)19)4-8(10)12(15)17/h1-5,16H,6H2,(H2,15,17)(H,18,19)
InChIKeyHKIFOLKQMQEHTC-UHFFFAOYSA-N
XLogP2.34
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid (CID 155439079) is 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid is NC(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is HKIFOLKQMQEHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-10-5-11(16-6-7-2-1-3-20-7)9(13(18)19)4-8(10)12(15)17/h1-5,16H,6H2,(H2,15,17)(H,18,19).
What are the key properties of 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid has a molecular weight of 294.69 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 155439079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).