5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid

C14H13ClN2O4 — CID 169368226

IUPAC5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid
SMILESN/C(CCl)=N/c1ccccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C14H13ClN2O4/c15-7-13(16)17-10-3-1-2-4-11(10)20-8-9-5-6-12(21-9)14(18)19/h1-6H,7-8H2,(H2,16,17)(H,18,19)
InChIKeyFSLCRQYJSQNWMU-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.78
Rot. Bonds6

About 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 169368226) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID169368226
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid
SMILESN/C(CCl)=N/c1ccccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C14H13ClN2O4/c15-7-13(16)17-10-3-1-2-4-11(10)20-8-9-5-6-12(21-9)14(18)19/h1-6H,7-8H2,(H2,16,17)(H,18,19)
InChIKeyFSLCRQYJSQNWMU-UHFFFAOYSA-N
XLogP2.78
TPSA98.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid
CID 169368214
5-[(2-iodophenoxy)methyl]furan-2-carboxylic acid
CID 43479555
5-[(2-acetylphenoxy)methyl]furan-2-carboxylic acid
CID 4683142
5-[(2-prop-1-enylphenoxy)methyl]furan-2-carboxylic acid
CID 659897
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[(2-chlorophenoxy)methyl]furan-2-carbonyl chloride
CID 19619567
5-[(2-ethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 7018661
2-chloro-N'-[2-(trifluoromethoxy)phenyl]ethanimidamide
CID 169369851
5-(naphthalen-1-yloxymethyl)furan-2-carboxylate
CID 3596350
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
5-[[4-(2-aminophenyl)phenoxy]methyl]furan-2-carboxylic acid
CID 142980114
5-[[3-(2-aminoethylamino)phenoxy]methyl]furan-2-carboxylic acid
CID 117097680

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid (CID 169368226) is 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid is N/C(CCl)=N/c1ccccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is FSLCRQYJSQNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c15-7-13(16)17-10-3-1-2-4-11(10)20-8-9-5-6-12(21-9)14(18)19/h1-6H,7-8H2,(H2,16,17)(H,18,19).
What are the key properties of 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 169368226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).