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

C14H14N2O5 — CID 115981027

IUPAC2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)c(C)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c1-8-3-10(5-11(4-8)16(19)20)15-7-12-6-13(14(17)18)9(2)21-12/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyFKUCPBXVXAMIBG-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.11
Rot. Bonds5

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

2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 115981027) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID115981027
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCc1cc(NCc2cc(C(=O)O)c(C)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O5/c1-8-3-10(5-11(4-8)16(19)20)15-7-12-6-13(14(17)18)9(2)21-12/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyFKUCPBXVXAMIBG-UHFFFAOYSA-N
XLogP3.11
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.11
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'}

Analyze 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
methyl 5-[(3,5-dimethylanilino)methyl]-2-methylfuran-3-carboxylate
CID 43222394
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114222421
2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
CID 61023801
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 115981126
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid (CID 115981027) is 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid is Cc1cc(NCc2cc(C(=O)O)c(C)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is FKUCPBXVXAMIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8-3-10(5-11(4-8)16(19)20)15-7-12-6-13(14(17)18)9(2)21-12/h3-6,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 115981027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).