2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

C15H9N5O2 — CID 3781883

IUPAC2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ncccc2[nH]1
InChIInChI=1S/C15H9N5O2/c16-9-11(8-10-3-5-12(6-4-10)20(21)22)14-18-13-2-1-7-17-15(13)19-14/h1-8H,(H,17,18,19)
InChIKeyCZICAQDPOMYFBI-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.93
Rot. Bonds3

About 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 3781883) has the molecular formula C15H9N5O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID3781883
Molecular FormulaC15H9N5O2
Molecular Weight291.27 g/mol
Exact Mass291.08
IUPAC Name2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ncccc2[nH]1
InChIInChI=1S/C15H9N5O2/c16-9-11(8-10-3-5-12(6-4-10)20(21)22)14-18-13-2-1-7-17-15(13)19-14/h1-8H,(H,17,18,19)
InChIKeyCZICAQDPOMYFBI-UHFFFAOYSA-N
XLogP2.93
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-phenylprop-2-enenitrile
CID 7605374
(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 25110830
3-(4-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135473492
(E)-3-(1-benzofuran-2-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enenitrile
CID 163359869
(E)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 5291587
2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 4202878
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-enenitrile
CID 5286536
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 5083643
(Z)-2-(1H-benzimidazol-2-yl)-3-[4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl]prop-2-enenitrile
CID 39386045
2-(1H-benzimidazol-2-yl)-3-(2-fluoro-5-nitrophenyl)prop-2-enenitrile
CID 2861401

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 3781883) is 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccc([N+](=O)[O-])cc1)c1nc2ncccc2[nH]1.
What is the InChIKey of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is CZICAQDPOMYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N5O2/c16-9-11(8-10-3-5-12(6-4-10)20(21)22)14-18-13-2-1-7-17-15(13)19-14/h1-8H,(H,17,18,19).
What are the key properties of 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?
2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 291.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3781883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).