N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine

C11H14N4O3 — CID 49428433

IUPACN-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NC(C)c2ccco2)n1C
InChIInChI=1S/C11H14N4O3/c1-7(9-5-4-6-18-9)12-10-11(15(16)17)13-8(2)14(10)3/h4-7,12H,1-3H3
InChIKeyYWAOVBQUEDSNKY-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.40
Rot. Bonds4

About N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine

N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine (PubChem CID 49428433) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
PubChem CID49428433
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC NameN-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
SMILESCc1nc([N+](=O)[O-])c(NC(C)c2ccco2)n1C
InChIInChI=1S/C11H14N4O3/c1-7(9-5-4-6-18-9)12-10-11(15(16)17)13-8(2)14(10)3/h4-7,12H,1-3H3
InChIKeyYWAOVBQUEDSNKY-UHFFFAOYSA-N
XLogP2.40
TPSA86.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2,3-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroimidazol-4-amine
CID 103554791
2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-5-nitroimidazol-4-amine
CID 103554813
N-[1-(3-fluorophenyl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine
CID 103554808
1-ethyl-N-[1-(furan-2-yl)ethyl]-3-methyl-4-nitropyrazol-5-amine
CID 66011416
2,3-dimethyl-5-nitro-N-pyrrol-1-ylimidazol-4-amine
CID 103746170
2,3-dimethyl-N-(4-methylpent-1-yn-3-yl)-5-nitroimidazol-4-amine
CID 114202644
2,3-dimethyl-5-nitro-N-(1-thiophen-2-ylpropyl)imidazol-4-amine
CID 103554809
N-(1-methoxy-3-methylbutan-2-yl)-2,3-dimethyl-5-nitroimidazol-4-amine
CID 113243945
5-N-[1-(furan-2-yl)ethyl]-1,3-dimethylpyrazole-4,5-diamine
CID 43554339
N-[(1S)-1-(furan-2-yl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 81403263
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
2,3-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-nitroimidazol-4-amine
CID 104695952

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine (CID 49428433) is N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine is Cc1nc([N+](=O)[O-])c(NC(C)c2ccco2)n1C.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
The InChIKey is YWAOVBQUEDSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(9-5-4-6-18-9)12-10-11(15(16)17)13-8(2)14(10)3/h4-7,12H,1-3H3.
What are the key properties of N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine?
N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine has a molecular weight of 250.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-2,3-dimethyl-5-nitroimidazol-4-amine is sourced from PubChem (CID 49428433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).