5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol

C14H8Cl2N4O5 — CID 67037106

IUPAC5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2cncn2-c2c(Cl)c[n+]([O-])cc2Cl)cc(O)c1O
InChIInChI=1S/C14H8Cl2N4O5/c15-8-4-18(23)5-9(16)13(8)19-6-17-3-11(19)7-1-10(20(24)25)14(22)12(21)2-7/h1-6,21-22H
InChIKeyOXQBXZMBSYIPPN-UHFFFAOYSA-N
MW383.15 g/mol
LogP2.80
Rot. Bonds3

About 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol

5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol (PubChem CID 67037106) has the molecular formula C14H8Cl2N4O5 and a molecular weight of 383.15 g/mol. Its IUPAC name is 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol
PubChem CID67037106
Molecular FormulaC14H8Cl2N4O5
Molecular Weight383.15 g/mol
Exact Mass381.99
IUPAC Name5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2cncn2-c2c(Cl)c[n+]([O-])cc2Cl)cc(O)c1O
InChIInChI=1S/C14H8Cl2N4O5/c15-8-4-18(23)5-9(16)13(8)19-6-17-3-11(19)7-1-10(20(24)25)14(22)12(21)2-7/h1-6,21-22H
InChIKeyOXQBXZMBSYIPPN-UHFFFAOYSA-N
XLogP2.80
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol (CID 67037106) is 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(-c2cncn2-c2c(Cl)c[n+]([O-])cc2Cl)cc(O)c1O.
What is the InChIKey of 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is OXQBXZMBSYIPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4O5/c15-8-4-18(23)5-9(16)13(8)19-6-17-3-11(19)7-1-10(20(24)25)14(22)12(21)2-7/h1-6,21-22H.
What are the key properties of 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol?
5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 383.15 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)imidazol-4-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 67037106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).