5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid

C13H12ClNO3 — CID 113432410

IUPAC5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
SMILESCc1ccc(NCc2cc(C(=O)O)co2)cc1Cl
InChIInChI=1S/C13H12ClNO3/c1-8-2-3-10(5-12(8)14)15-6-11-4-9(7-18-11)13(16)17/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyCFGWRGHSPISHSF-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.55
Rot. Bonds4

About 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid

5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid (PubChem CID 113432410) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
PubChem CID113432410
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
SMILESCc1ccc(NCc2cc(C(=O)O)co2)cc1Cl
InChIInChI=1S/C13H12ClNO3/c1-8-2-3-10(5-12(8)14)15-6-11-4-9(7-18-11)13(16)17/h2-5,7,15H,6H2,1H3,(H,16,17)
InChIKeyCFGWRGHSPISHSF-UHFFFAOYSA-N
XLogP3.55
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
5-[(quinoxalin-6-ylamino)methyl]furan-3-carboxylic acid
CID 104608670
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]furan-3-carboxylic acid
CID 104607977
methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
5-[[(3-chloro-4-methylphenyl)methylamino]methyl]furan-3-carboxamide
CID 119049704
methyl 5-[(3-chloro-4-cyanoanilino)methyl]furan-3-carboxylate
CID 104608199
5-[(4-iodo-2-methylanilino)methyl]furan-3-carboxylic acid
CID 113432465
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
CID 104609314
5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
CID 104608322
5-[[2-chloro-6-(trifluoromethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608151

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid (CID 113432410) is 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid is Cc1ccc(NCc2cc(C(=O)O)co2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is CFGWRGHSPISHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-2-3-10(5-12(8)14)15-6-11-4-9(7-18-11)13(16)17/h2-5,7,15H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid?
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 265.70 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).