[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate

C14H11BrN2O2 — CID 17365757

IUPAC[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
SMILESC/C(=N\OC(=O)c1ccccc1Br)c1ccncc1
InChIInChI=1S/C14H11BrN2O2/c1-10(11-6-8-16-9-7-11)17-19-14(18)12-4-2-3-5-13(12)15/h2-9H,1H3/b17-10+
InChIKeyXPLJKGGXMWUMIK-LICLKQGHSA-N
MW319.16 g/mol
LogP3.43
Rot. Bonds3

About [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate

[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate (PubChem CID 17365757) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate.

Molecular Properties

Compound Name[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
PubChem CID17365757
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
SMILESC/C(=N\OC(=O)c1ccccc1Br)c1ccncc1
InChIInChI=1S/C14H11BrN2O2/c1-10(11-6-8-16-9-7-11)17-19-14(18)12-4-2-3-5-13(12)15/h2-9H,1H3/b17-10+
InChIKeyXPLJKGGXMWUMIK-LICLKQGHSA-N
XLogP3.43
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate?
The IUPAC name of [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate (CID 17365757) is [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate.
What is the SMILES notation for [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate?
The canonical SMILES for [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate is C/C(=N\OC(=O)c1ccccc1Br)c1ccncc1.
What is the InChIKey of [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate?
The InChIKey is XPLJKGGXMWUMIK-LICLKQGHSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-10(11-6-8-16-9-7-11)17-19-14(18)12-4-2-3-5-13(12)15/h2-9H,1H3/b17-10+.
What are the key properties of [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate?
[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate has a molecular weight of 319.16 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate is sourced from PubChem (CID 17365757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).