2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride

C17H13BrClN5O4 — CID 171151178

IUPAC2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride
SMILESCCOc1cc(C=C(C#N)c2nc3ncc(Br)cc3[nH]2)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C17H12BrN5O4.ClH/c1-2-27-14-5-9(4-13(15(14)24)23(25)26)3-10(7-19)16-21-12-6-11(18)8-20-17(12)22-16;/h3-6,8,24H,2H2,1H3,(H,20,21,22);1H
InChIKeyWRSIZCHWVNSMHB-UHFFFAOYSA-N
MW466.68 g/mol
LogP4.22
Rot. Bonds5

About 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride

2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride (PubChem CID 171151178) has the molecular formula C17H13BrClN5O4 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride
PubChem CID171151178
Molecular FormulaC17H13BrClN5O4
Molecular Weight466.68 g/mol
Exact Mass464.98
IUPAC Name2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride
SMILESCCOc1cc(C=C(C#N)c2nc3ncc(Br)cc3[nH]2)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C17H12BrN5O4.ClH/c1-2-27-14-5-9(4-13(15(14)24)23(25)26)3-10(7-19)16-21-12-6-11(18)8-20-17(12)22-16;/h3-6,8,24H,2H2,1H3,(H,20,21,22);1H
InChIKeyWRSIZCHWVNSMHB-UHFFFAOYSA-N
XLogP4.22
TPSA137.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 4017654
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 136781842
(E)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3,4-diethoxyphenyl)prop-2-enenitrile
CID 6072797
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4566805
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 171151405
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135534111
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(Z)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136781756
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride?
The IUPAC name of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride (CID 171151178) is 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride is CCOc1cc(C=C(C#N)c2nc3ncc(Br)cc3[nH]2)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride?
The InChIKey is WRSIZCHWVNSMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O4.ClH/c1-2-27-14-5-9(4-13(15(14)24)23(25)26)3-10(7-19)16-21-12-6-11(18)8-20-17(12)22-16;/h3-6,8,24H,2H2,1H3,(H,20,21,22);1H.
What are the key properties of 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride?
2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride has a molecular weight of 466.68 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 171151178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).