2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol

C22H19N5O3 — CID 135515702

IUPAC2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol
SMILESCN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H19N5O3/c1-25(2)17-11-9-15(10-12-17)20-22(26-13-4-3-8-19(26)24-20)23-14-16-6-5-7-18(21(16)28)27(29)30/h3-14,28H,1-2H3/b23-14+
InChIKeyINTPDHWXOMFHRY-OEAKJJBVSA-N
MW401.43 g/mol
LogP4.43
Rot. Bonds5

About 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol

2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol (PubChem CID 135515702) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol
PubChem CID135515702
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol
SMILESCN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C22H19N5O3/c1-25(2)17-11-9-15(10-12-17)20-22(26-13-4-3-8-19(26)24-20)23-14-16-6-5-7-18(21(16)28)27(29)30/h3-14,28H,1-2H3/b23-14+
InChIKeyINTPDHWXOMFHRY-OEAKJJBVSA-N
XLogP4.43
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol?
The IUPAC name of 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol (CID 135515702) is 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol?
The canonical SMILES for 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol is CN(C)c1ccc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol?
The InChIKey is INTPDHWXOMFHRY-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-25(2)17-11-9-15(10-12-17)20-22(26-13-4-3-8-19(26)24-20)23-14-16-6-5-7-18(21(16)28)27(29)30/h3-14,28H,1-2H3/b23-14+.
What are the key properties of 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol?
2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol has a molecular weight of 401.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]iminomethyl]-6-nitrophenol is sourced from PubChem (CID 135515702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).