1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine

C10H11N5O3 — CID 10106097

IUPAC1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine
SMILESO=[N+]([O-])c1ccn(O)/c(=N/CCc2cnc[nH]2)c1
InChIInChI=1S/C10H11N5O3/c16-14-4-2-9(15(17)18)5-10(14)12-3-1-8-6-11-7-13-8/h2,4-7,16H,1,3H2,(H,11,13)/b12-10+
InChIKeyJUXIAIBNEKKBQR-ZRDIBKRKSA-N
MW249.23 g/mol
LogP0.50
Rot. Bonds4

About 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine

1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine (PubChem CID 10106097) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine.

Molecular Properties

Compound Name1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine
PubChem CID10106097
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine
SMILESO=[N+]([O-])c1ccn(O)/c(=N/CCc2cnc[nH]2)c1
InChIInChI=1S/C10H11N5O3/c16-14-4-2-9(15(17)18)5-10(14)12-3-1-8-6-11-7-13-8/h2,4-7,16H,1,3H2,(H,11,13)/b12-10+
InChIKeyJUXIAIBNEKKBQR-ZRDIBKRKSA-N
XLogP0.50
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1H-imidazol-5-yl(nitro)methylidene]hydroxylamine
CID 135830877
n-Hydroxyhistamine
CID 54280501
5-[(E)-2-nitroethenyl]-1H-imidazole hydrochloride
CID 132398702
5-(2-Nitrovinyl)imidazole
CID 54388716
Nitrohistamine
CID 129673476
Histamineal
CID 142684477
4-(2-Nitrovinyl)-1H-imidazole
CID 19369216
2-(2-Nitroimidazolyl)ethylamine
CID 91619696
Histamine nitrate
CID 129817553
2-fluoro-5-(2-nitroethyl)-1H-imidazole
CID 11019148
5-ethenyl-2-nitro-1H-imidazole
CID 68854923
2-(1H-imidazol-5-yl)ethanamine;nitric acid
CID 85857992

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine?
The IUPAC name of 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine (CID 10106097) is 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine.
What is the SMILES notation for 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine?
The canonical SMILES for 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine is O=[N+]([O-])c1ccn(O)/c(=N/CCc2cnc[nH]2)c1.
What is the InChIKey of 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine?
The InChIKey is JUXIAIBNEKKBQR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H11N5O3/c16-14-4-2-9(15(17)18)5-10(14)12-3-1-8-6-11-7-13-8/h2,4-7,16H,1,3H2,(H,11,13)/b12-10+.
What are the key properties of 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine?
1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine has a molecular weight of 249.23 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[2-(1H-imidazol-5-yl)ethyl]-4-nitropyridin-2-imine is sourced from PubChem (CID 10106097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).