2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid

C14H14N2O5 — CID 115551034

IUPAC2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H14N2O5/c1-8-4-3-5-12(16(19)20)13(8)15-7-10-6-11(14(17)18)9(2)21-10/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyXDNXEFRQEXJOHH-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.11
Rot. Bonds5

About 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid

2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 115551034) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID115551034
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H14N2O5/c1-8-4-3-5-12(16(19)20)13(8)15-7-10-6-11(14(17)18)9(2)21-10/h3-6,15H,7H2,1-2H3,(H,17,18)
InChIKeyXDNXEFRQEXJOHH-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'}

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Related Compounds

2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119221736
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[[[2-(2,6-dimethylphenyl)acetyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687190
methyl 5-[(2-chloro-6-methylanilino)methyl]-2-methylfuran-3-carboxylate
CID 66252438
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid (CID 115551034) is 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid is Cc1cccc([N+](=O)[O-])c1NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is XDNXEFRQEXJOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8-4-3-5-12(16(19)20)13(8)15-7-10-6-11(14(17)18)9(2)21-10/h3-6,15H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-methyl-6-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-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 115551034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).