4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile

C13H11BrN4O — CID 139457271

IUPAC4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)c(Br)c(NN)n1
InChIInChI=1S/C13H11BrN4O/c1-19-11-6-10(12(14)13(17-11)18-16)9-4-2-8(7-15)3-5-9/h2-6H,16H2,1H3,(H,17,18)
InChIKeyIVTCPFLTIZIEOK-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.68
Rot. Bonds3

About 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile

4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile (PubChem CID 139457271) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile
PubChem CID139457271
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)c(Br)c(NN)n1
InChIInChI=1S/C13H11BrN4O/c1-19-11-6-10(12(14)13(17-11)18-16)9-4-2-8(7-15)3-5-9/h2-6H,16H2,1H3,(H,17,18)
InChIKeyIVTCPFLTIZIEOK-UHFFFAOYSA-N
XLogP2.68
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile?
The IUPAC name of 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile (CID 139457271) is 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile.
What is the SMILES notation for 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile?
The canonical SMILES for 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile is COc1cc(-c2ccc(C#N)cc2)c(Br)c(NN)n1.
What is the InChIKey of 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile?
The InChIKey is IVTCPFLTIZIEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-19-11-6-10(12(14)13(17-11)18-16)9-4-2-8(7-15)3-5-9/h2-6H,16H2,1H3,(H,17,18).
What are the key properties of 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile?
4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile has a molecular weight of 319.16 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-hydrazinyl-6-methoxy-4-pyridinyl)benzonitrile is sourced from PubChem (CID 139457271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).