4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol

C21H18N4O4 — CID 54769178

IUPAC4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol
SMILESCc1cccc(C)c1Nc1c(-c2ccc(O)cc2O)nc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C21H18N4O4/c1-12-4-3-5-13(2)19(12)23-21-20(16-8-7-15(26)10-17(16)27)22-18-9-6-14(25(28)29)11-24(18)21/h3-11,23,26-27H,1-2H3
InChIKeyGHTFRLHOFPAVIJ-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.68
Rot. Bonds4

About 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol

4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol (PubChem CID 54769178) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol
PubChem CID54769178
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC Name4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol
SMILESCc1cccc(C)c1Nc1c(-c2ccc(O)cc2O)nc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C21H18N4O4/c1-12-4-3-5-13(2)19(12)23-21-20(16-8-7-15(26)10-17(16)27)22-18-9-6-14(25(28)29)11-24(18)21/h3-11,23,26-27H,1-2H3
InChIKeyGHTFRLHOFPAVIJ-UHFFFAOYSA-N
XLogP4.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol (CID 54769178) is 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol is Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2O)nc2ccc([N+](=O)[O-])cn12.
What is the InChIKey of 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol?
The InChIKey is GHTFRLHOFPAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-12-4-3-5-13(2)19(12)23-21-20(16-8-7-15(26)10-17(16)27)22-18-9-6-14(25(28)29)11-24(18)21/h3-11,23,26-27H,1-2H3.
What are the key properties of 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol?
4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol has a molecular weight of 390.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethylanilino)-6-nitroimidazo[1,2-a]pyridin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 54769178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).