1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one

C21H19N5O3 — CID 139932396

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one
SMILESCN(C)c1ccc(Cn2c(=O)n(-c3ccccc3[N+](=O)[O-])c3ncccc32)cc1
InChIInChI=1S/C21H19N5O3/c1-23(2)16-11-9-15(10-12-16)14-24-19-8-5-13-22-20(19)25(21(24)27)17-6-3-4-7-18(17)26(28)29/h3-13H,14H2,1-2H3
InChIKeyDXTLVNUGOIOGHW-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.21
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one

1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one (PubChem CID 139932396) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one
PubChem CID139932396
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one
SMILESCN(C)c1ccc(Cn2c(=O)n(-c3ccccc3[N+](=O)[O-])c3ncccc32)cc1
InChIInChI=1S/C21H19N5O3/c1-23(2)16-11-9-15(10-12-16)14-24-19-8-5-13-22-20(19)25(21(24)27)17-6-3-4-7-18(17)26(28)29/h3-13H,14H2,1-2H3
InChIKeyDXTLVNUGOIOGHW-UHFFFAOYSA-N
XLogP3.21
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one (CID 139932396) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one is CN(C)c1ccc(Cn2c(=O)n(-c3ccccc3[N+](=O)[O-])c3ncccc32)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one?
The InChIKey is DXTLVNUGOIOGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-23(2)16-11-9-15(10-12-16)14-24-19-8-5-13-22-20(19)25(21(24)27)17-6-3-4-7-18(17)26(28)29/h3-13H,14H2,1-2H3.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one?
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one has a molecular weight of 389.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(2-nitrophenyl)imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 139932396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).