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

C12H10ClNO3 — CID 556937

IUPAC4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NCc1ccco1
InChIInChI=1S/C12H10ClNO3/c13-8-3-4-10(12(15)16)11(6-8)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)
InChIKeySYXJAVQYZFWRFS-UHFFFAOYSA-N
MW251.67 g/mol
LogP3.24
Rot. Bonds4

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

4-chloro-2-(furan-2-ylmethylamino)benzoic acid (PubChem CID 556937) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)benzoic acid
PubChem CID556937
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NCc1ccco1
InChIInChI=1S/C12H10ClNO3/c13-8-3-4-10(12(15)16)11(6-8)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)
InChIKeySYXJAVQYZFWRFS-UHFFFAOYSA-N
XLogP3.24
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Furosemide
CID 3440
2-[(Furan-2-carbonyl)-amino]-benzoic acid
CID 722854
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate
CID 118985385
Mls000758512
CID 332769
2-[(3-chlorophenyl)carbamoylamino]-N-(furan-2-ylmethyl)benzamide
CID 1342976
N-(2-{[(4-chlorobenzyl)amino]carbonyl}phenyl)-2-furamide
CID 1314948
Lopac-F-4381
CID 6603849
7-chloro-3-(furan-2-yl)-4-hydroxy-1H-quinolin-2-one
CID 54717240
Sodium furosemide
CID 23673593
methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 2146469
2-[[(Z)-3-(2,4-dichlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]benzoic acid
CID 2201386
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2367815

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)benzoic acid (CID 556937) is 4-chloro-2-(furan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(Cl)cc1NCc1ccco1.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
The InChIKey is SYXJAVQYZFWRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-8-3-4-10(12(15)16)11(6-8)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)benzoic acid?
4-chloro-2-(furan-2-ylmethylamino)benzoic acid has a molecular weight of 251.67 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 556937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).