1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate

C17H13BrN4O4 — CID 72690456

IUPAC1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C17H13BrN4O4/c1-10(16-20-14-8-12(18)9-19-17(14)21-16)26-15(23)6-5-11-3-2-4-13(7-11)22(24)25/h2-10H,1H3,(H,19,20,21)
InChIKeyJGPGTQJUYBYDBO-UHFFFAOYSA-N
MW417.22 g/mol
LogP3.95
Rot. Bonds5

About 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate

1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate (PubChem CID 72690456) has the molecular formula C17H13BrN4O4 and a molecular weight of 417.22 g/mol. Its IUPAC name is 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate
PubChem CID72690456
Molecular FormulaC17H13BrN4O4
Molecular Weight417.22 g/mol
Exact Mass416.01
IUPAC Name1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C17H13BrN4O4/c1-10(16-20-14-8-12(18)9-19-17(14)21-16)26-15(23)6-5-11-3-2-4-13(7-11)22(24)25/h2-10H,1H3,(H,19,20,21)
InChIKeyJGPGTQJUYBYDBO-UHFFFAOYSA-N
XLogP3.95
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 72693206
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760580
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955761
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
N-(5-bromo-2-pyridinyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3489821
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
[(1S)-1-(3-nitrophenyl)ethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665564
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7766593
ethyl 2,4-dimethyl-5-[(2S)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 8760521
[(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate
CID 97085437
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate (CID 72690456) is 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate is CC(OC(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is JGPGTQJUYBYDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O4/c1-10(16-20-14-8-12(18)9-19-17(14)21-16)26-15(23)6-5-11-3-2-4-13(7-11)22(24)25/h2-10H,1H3,(H,19,20,21).
What are the key properties of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate?
1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 417.22 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 72690456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).