2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol

C20H14N4O5 — CID 178174155

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc3cccnc3n2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H14N4O5/c25-16-5-3-13(24(26)27)10-14(16)19-22-15-2-1-7-21-20(15)23(19)12-4-6-17-18(11-12)29-9-8-28-17/h1-7,10-11,25H,8-9H2
InChIKeyJZUQBXIXVCJVRE-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.47
Rot. Bonds3

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol (PubChem CID 178174155) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol
PubChem CID178174155
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2nc3cccnc3n2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C20H14N4O5/c25-16-5-3-13(24(26)27)10-14(16)19-22-15-2-1-7-21-20(15)23(19)12-4-6-17-18(11-12)29-9-8-28-17/h1-7,10-11,25H,8-9H2
InChIKeyJZUQBXIXVCJVRE-UHFFFAOYSA-N
XLogP3.47
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]benzene-1,4-diol
CID 178174126
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol
CID 178174153
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-5-methoxyphenol
CID 178174154
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-5-(propylamino)phenol
CID 178174137
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-c]pyridin-2-yl]benzene-1,3-diol
CID 178174177
4-[3-(4-aminophenyl)imidazo[4,5-b]pyridin-2-yl]-6-methylbenzene-1,3-diol
CID 178120438
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
6-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1,3-benzoxazole
CID 175719366
3-phenyl-2-[2,4,5-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
CID 20606867
11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789
2-indolo[1,2-c]quinazolin-6-yl-4-nitrophenol
CID 135908680
(NE)-N-(6-nitro-2,3-dihydrochromen-4-ylidene)hydroxylamine
CID 88795265

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol (CID 178174155) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(-c2nc3cccnc3n2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol?
The InChIKey is JZUQBXIXVCJVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O5/c25-16-5-3-13(24(26)27)10-14(16)19-22-15-2-1-7-21-20(15)23(19)12-4-6-17-18(11-12)29-9-8-28-17/h1-7,10-11,25H,8-9H2.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol has a molecular weight of 390.36 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-4-nitrophenol is sourced from PubChem (CID 178174155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).