2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile

C15H12BrN3O3 — CID 135983144

IUPAC2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile
SMILESC/C(=N\Nc1ccc(C#N)c(Br)c1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H12BrN3O3/c1-8-5-13(20)14(15(21)22-8)9(2)18-19-11-4-3-10(7-17)12(16)6-11/h3-6,19-20H,1-2H3/b18-9+
InChIKeyOZDPMLLZORSJFK-GIJQJNRQSA-N
MW362.18 g/mol
LogP3.12
Rot. Bonds3

About 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile

2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile (PubChem CID 135983144) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile
PubChem CID135983144
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile
SMILESC/C(=N\Nc1ccc(C#N)c(Br)c1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C15H12BrN3O3/c1-8-5-13(20)14(15(21)22-8)9(2)18-19-11-4-3-10(7-17)12(16)6-11/h3-6,19-20H,1-2H3/b18-9+
InChIKeyOZDPMLLZORSJFK-GIJQJNRQSA-N
XLogP3.12
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.12
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-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile?
The IUPAC name of 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile (CID 135983144) is 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile?
The canonical SMILES for 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile is C/C(=N\Nc1ccc(C#N)c(Br)c1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile?
The InChIKey is OZDPMLLZORSJFK-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-8-5-13(20)14(15(21)22-8)9(2)18-19-11-4-3-10(7-17)12(16)6-11/h3-6,19-20H,1-2H3/b18-9+.
What are the key properties of 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile?
2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile has a molecular weight of 362.18 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile is sourced from PubChem (CID 135983144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).