5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid

C13H12ClNO3 — CID 114250964

IUPAC5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cccc(NCc2ccc(C(=O)O)o2)c1Cl
InChIInChI=1S/C13H12ClNO3/c1-8-3-2-4-10(12(8)14)15-7-9-5-6-11(18-9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyHNSGDPRQZNULJA-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.55
Rot. Bonds4

About 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid

5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid (PubChem CID 114250964) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
PubChem CID114250964
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid
SMILESCc1cccc(NCc2ccc(C(=O)O)o2)c1Cl
InChIInChI=1S/C13H12ClNO3/c1-8-3-2-4-10(12(8)14)15-7-9-5-6-11(18-9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyHNSGDPRQZNULJA-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-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[[3-(dimethylamino)-2-methylanilino]methyl]furan-2-carboxylic acid
CID 146136649
5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
CID 115555454
5-[(4-bromo-2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 55205653
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63316722
5-[[[2-methyl-2-(2-methylphenyl)propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246063
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911
5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316809
4-[(2-chloro-3-methylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 71867043
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid (CID 114250964) is 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid is Cc1cccc(NCc2ccc(C(=O)O)o2)c1Cl.
What is the InChIKey of 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is HNSGDPRQZNULJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8-3-2-4-10(12(8)14)15-7-9-5-6-11(18-9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 5-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid?
5-[(2-chloro-3-methylanilino)methyl]furan-2-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-[(2-chloro-3-methylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 114250964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).