5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid

C13H11ClN2O5 — CID 115555454

IUPAC5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H11ClN2O5/c1-7-4-11(16(19)20)9(14)5-10(7)15-6-8-2-3-12(21-8)13(17)18/h2-5,15H,6H2,1H3,(H,17,18)
InChIKeyYMCHOFDARBCGFH-UHFFFAOYSA-N
MW310.69 g/mol
LogP3.46
Rot. Bonds5

About 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid

5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid (PubChem CID 115555454) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
PubChem CID115555454
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccc(C(=O)O)o1
InChIInChI=1S/C13H11ClN2O5/c1-7-4-11(16(19)20)9(14)5-10(7)15-6-8-2-3-12(21-8)13(17)18/h2-5,15H,6H2,1H3,(H,17,18)
InChIKeyYMCHOFDARBCGFH-UHFFFAOYSA-N
XLogP3.46
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-[(5-bromo-4-fluoro-2-nitroanilino)methyl]furan-2-carboxylic acid
CID 116736666
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
CID 106373677
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
5-bromo-N-(5-chloro-2-methyl-4-nitrophenyl)furan-2-carboxamide
CID 2909842

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid (CID 115555454) is 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid?
The InChIKey is YMCHOFDARBCGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c1-7-4-11(16(19)20)9(14)5-10(7)15-6-8-2-3-12(21-8)13(17)18/h2-5,15H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid?
5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid has a molecular weight of 310.69 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 115555454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).