2-(3-methyl-5-nitroimidazol-4-yl)ethanamine

C6H10N4O2 — CID 83873986

IUPAC2-(3-methyl-5-nitroimidazol-4-yl)ethanamine
SMILESCn1cnc([N+](=O)[O-])c1CCN
InChIInChI=1S/C6H10N4O2/c1-9-4-8-6(10(11)12)5(9)2-3-7/h4H,2-3,7H2,1H3
InChIKeyAZJNTVNBSQUHJB-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.17
Rot. Bonds3

About 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine

2-(3-methyl-5-nitroimidazol-4-yl)ethanamine (PubChem CID 83873986) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-methyl-5-nitroimidazol-4-yl)ethanamine
PubChem CID83873986
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name2-(3-methyl-5-nitroimidazol-4-yl)ethanamine
SMILESCn1cnc([N+](=O)[O-])c1CCN
InChIInChI=1S/C6H10N4O2/c1-9-4-8-6(10(11)12)5(9)2-3-7/h4H,2-3,7H2,1H3
InChIKeyAZJNTVNBSQUHJB-UHFFFAOYSA-N
XLogP-0.17
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
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

1,5-Dimethyl-4-nitro-1H-imidazole
CID 24048
1,4-Dimethyl-5-nitro-1H-imidazole
CID 148812
Imidazole, 1-methyl-4-nitro-5-nitromethyl-
CID 171384883
2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine
CID 136366022
1-methyl-4-nitro-5-imidazolylacetic acid N-butylamide
CID 15370655
1-Methyl-5-nitro-4-dinitromethylimidazole
CID 129785712
Histamine nitrate
CID 129817553
2-(4-Nitro-1H-imidazol-5-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 135502398
2-(5-Nitro-1h-imidazol-4-yl)-ethanamine
CID 135441538
Histamine, N-acetyl-5-nitro-
CID 135789702
5-Methyl-4-nitro-1-propylimidazole
CID 20522226
2-Chloro-4-ethyl-1-methyl-5-nitroimidazole
CID 21399872

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine?
The IUPAC name of 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine (CID 83873986) is 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine.
What is the SMILES notation for 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine?
The canonical SMILES for 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine is Cn1cnc([N+](=O)[O-])c1CCN.
What is the InChIKey of 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine?
The InChIKey is AZJNTVNBSQUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-9-4-8-6(10(11)12)5(9)2-3-7/h4H,2-3,7H2,1H3.
What are the key properties of 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine?
2-(3-methyl-5-nitroimidazol-4-yl)ethanamine has a molecular weight of 170.17 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-nitroimidazol-4-yl)ethanamine is sourced from PubChem (CID 83873986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).