2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid

C13H12N2O5 — CID 61024313

IUPAC2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIInChI=1S/C13H12N2O5/c1-8-12(13(16)17)6-11(20-8)7-14-9-2-4-10(5-3-9)15(18)19/h2-6,14H,7H2,1H3,(H,16,17)
InChIKeyBGGPMZGRWYMRPG-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.81
Rot. Bonds5

About 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid

2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 61024313) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID61024313
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIInChI=1S/C13H12N2O5/c1-8-12(13(16)17)6-11(20-8)7-14-9-2-4-10(5-3-9)15(18)19/h2-6,14H,7H2,1H3,(H,16,17)
InChIKeyBGGPMZGRWYMRPG-UHFFFAOYSA-N
XLogP2.81
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.81
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-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
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
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233603
5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
CID 61023801
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
CID 43222339
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107805894

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid (CID 61024313) is 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid is Cc1oc(CNc2ccc([N+](=O)[O-])cc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is BGGPMZGRWYMRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-8-12(13(16)17)6-11(20-8)7-14-9-2-4-10(5-3-9)15(18)19/h2-6,14H,7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 61024313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).