2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride

C5H9ClN4O2 — CID 135502398

IUPAC2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride
SMILESCl.NCCc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H8N4O2.ClH/c6-2-1-4-5(9(10)11)8-3-7-4;/h3H,1-2,6H2,(H,7,8);1H
InChIKeyPXPFOTKEEDYQDH-UHFFFAOYSA-N
MW192.61 g/mol
LogP0.24
Rot. Bonds3

About 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride

2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride (PubChem CID 135502398) has the molecular formula C5H9ClN4O2 and a molecular weight of 192.61 g/mol. Its IUPAC name is 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride
PubChem CID135502398
Molecular FormulaC5H9ClN4O2
Molecular Weight192.61 g/mol
Exact Mass192.04
IUPAC Name2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride
SMILESCl.NCCc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C5H8N4O2.ClH/c6-2-1-4-5(9(10)11)8-3-7-4;/h3H,1-2,6H2,(H,7,8);1H
InChIKeyPXPFOTKEEDYQDH-UHFFFAOYSA-N
XLogP0.24
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-Methyl-5-nitroimidazole
CID 86278103
4-ethyl-2-methyl-5-nitro-1H-imidazole
CID 136006944
2-(2-methyl-5-nitro-1H-imidazol-4-yl)ethanamine
CID 136366022
Histamine, 5-nitro-N-trifluoroacetyl-
CID 135833389
4-(fluoromethyl)-5-nitro-1H-imidazole
CID 136402050
5-nitro-4-(1,1,2,2,2-pentafluoroethyl)-1H-imidazole
CID 136426035
2-(2-Nitroimidazolyl)ethylamine
CID 91619696
2-(5-Nitro-1h-imidazol-4-yl)-ethanamine
CID 135441538
Histamine, N-acetyl-5-nitro-
CID 135789702
1,4,7,8-Tetrahydroimidazo[4,5-d][1,3]diazepine
CID 15375741
ethyl-(5-methyl-1H-imidazol-4-yl)-oxoazanium
CID 91600899
CID 117919567
CID 117919567

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride?
The IUPAC name of 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride (CID 135502398) is 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride?
The canonical SMILES for 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride is Cl.NCCc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride?
The InChIKey is PXPFOTKEEDYQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O2.ClH/c6-2-1-4-5(9(10)11)8-3-7-4;/h3H,1-2,6H2,(H,7,8);1H.
What are the key properties of 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride?
2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride has a molecular weight of 192.61 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-imidazol-4-yl)ethanamine;hydrochloride is sourced from PubChem (CID 135502398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).