2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid

C11H12N4O5 — CID 61023801

IUPAC2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2c([N+](=O)[O-])ncn2C)cc1C(=O)O
InChIInChI=1S/C11H12N4O5/c1-6-8(11(16)17)3-7(20-6)4-12-9-10(15(18)19)13-5-14(9)2/h3,5,12H,4H2,1-2H3,(H,16,17)
InChIKeyQZTFUPALOSDNSG-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.54
Rot. Bonds5

About 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 61023801) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID61023801
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNc2c([N+](=O)[O-])ncn2C)cc1C(=O)O
InChIInChI=1S/C11H12N4O5/c1-6-8(11(16)17)3-7(20-6)4-12-9-10(15(18)19)13-5-14(9)2/h3,5,12H,4H2,1-2H3,(H,16,17)
InChIKeyQZTFUPALOSDNSG-UHFFFAOYSA-N
XLogP1.54
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381089
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
CID 47281706
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
2-methyl-5-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248628
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
5-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 114045496

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid (CID 61023801) is 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CNc2c([N+](=O)[O-])ncn2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is QZTFUPALOSDNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c1-6-8(11(16)17)3-7(20-6)4-12-9-10(15(18)19)13-5-14(9)2/h3,5,12H,4H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 61023801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).