2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile

C17H16BrN3O3 — CID 135515148

IUPAC2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile
SMILESCC(C)(C)O/N=C(/c1cc(Br)c(C#N)cc1O)c1ncccc1O
InChIInChI=1S/C17H16BrN3O3/c1-17(2,3)24-21-15(16-13(22)5-4-6-20-16)11-8-12(18)10(9-19)7-14(11)23/h4-8,22-23H,1-3H3/b21-15-
InChIKeyMDMARLPPQCQSHB-QNGOZBTKSA-N
MW390.24 g/mol
LogP3.69
Rot. Bonds3

About 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile

2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile (PubChem CID 135515148) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile
PubChem CID135515148
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile
SMILESCC(C)(C)O/N=C(/c1cc(Br)c(C#N)cc1O)c1ncccc1O
InChIInChI=1S/C17H16BrN3O3/c1-17(2,3)24-21-15(16-13(22)5-4-6-20-16)11-8-12(18)10(9-19)7-14(11)23/h4-8,22-23H,1-3H3/b21-15-
InChIKeyMDMARLPPQCQSHB-QNGOZBTKSA-N
XLogP3.69
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile?
The IUPAC name of 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile (CID 135515148) is 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile.
What is the SMILES notation for 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile?
The canonical SMILES for 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile is CC(C)(C)O/N=C(/c1cc(Br)c(C#N)cc1O)c1ncccc1O.
What is the InChIKey of 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile?
The InChIKey is MDMARLPPQCQSHB-QNGOZBTKSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-17(2,3)24-21-15(16-13(22)5-4-6-20-16)11-8-12(18)10(9-19)7-14(11)23/h4-8,22-23H,1-3H3/b21-15-.
What are the key properties of 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile?
2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile has a molecular weight of 390.24 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-hydroxy-4-[(Z)-C-(3-hydroxy-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzonitrile is sourced from PubChem (CID 135515148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).