5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol

C18H16ClN3O5 — CID 141164025

IUPAC5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol
SMILESCc1cc(C)[n+]([O-])c(Cl)c1-c1ccc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C18H16ClN3O5/c1-9-6-10(2)21(25)18(19)16(9)13-5-4-12(20(13)3)11-7-14(22(26)27)17(24)15(23)8-11/h4-8,23-24H,1-3H3
InChIKeyKESWDEJYCCUANS-UHFFFAOYSA-N
MW389.80 g/mol
LogP3.58
Rot. Bonds3

About 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol

5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol (PubChem CID 141164025) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol
PubChem CID141164025
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol
SMILESCc1cc(C)[n+]([O-])c(Cl)c1-c1ccc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C18H16ClN3O5/c1-9-6-10(2)21(25)18(19)16(9)13-5-4-12(20(13)3)11-7-14(22(26)27)17(24)15(23)8-11/h4-8,23-24H,1-3H3
InChIKeyKESWDEJYCCUANS-UHFFFAOYSA-N
XLogP3.58
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol (CID 141164025) is 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol is Cc1cc(C)[n+]([O-])c(Cl)c1-c1ccc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1C.
What is the InChIKey of 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is KESWDEJYCCUANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-9-6-10(2)21(25)18(19)16(9)13-5-4-12(20(13)3)11-7-14(22(26)27)17(24)15(23)8-11/h4-8,23-24H,1-3H3.
What are the key properties of 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol?
5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 389.80 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-chloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1-methylpyrrol-2-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 141164025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).