[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate

C14H11BrN2O2 — CID 7774465

IUPAC[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate
SMILESC/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1
InChIInChI=1S/C14H11BrN2O2/c1-10(11-5-7-16-8-6-11)17-19-14(18)12-3-2-4-13(15)9-12/h2-9H,1H3/b17-10+
InChIKeyGXZQIUUPAFZRRQ-LICLKQGHSA-N
MW319.16 g/mol
LogP3.43
Rot. Bonds3

About [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate

[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate (PubChem CID 7774465) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate.

Molecular Properties

Compound Name[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate
PubChem CID7774465
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate
SMILESC/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1
InChIInChI=1S/C14H11BrN2O2/c1-10(11-5-7-16-8-6-11)17-19-14(18)12-3-2-4-13(15)9-12/h2-9H,1H3/b17-10+
InChIKeyGXZQIUUPAFZRRQ-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'}

Analyze [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
CID 17365757
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[(Z)-1-pyridin-4-ylethylideneamino] 2-ethoxybenzoate
CID 6250549
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[[phenyl(pyridin-4-yl)methylidene]amino] benzoate
CID 3506400
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 4618760
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-bromo-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6872195
but-2-enoyl 3-bromobenzoate
CID 91080550
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate
CID 70687049

Frequently Asked Questions

What is the IUPAC name of [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate?
The IUPAC name of [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate (CID 7774465) is [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate.
What is the SMILES notation for [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate?
The canonical SMILES for [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate is C/C(=N\OC(=O)c1cccc(Br)c1)c1ccncc1.
What is the InChIKey of [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate?
The InChIKey is GXZQIUUPAFZRRQ-LICLKQGHSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-10(11-5-7-16-8-6-11)17-19-14(18)12-3-2-4-13(15)9-12/h2-9H,1H3/b17-10+.
What are the key properties of [(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate?
[(E)-1-pyridin-4-ylethylideneamino] 3-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] 3-bromobenzoate is sourced from PubChem (CID 7774465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).