[(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate

C16H13BrN2O2 — CID 5348400

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate
SMILESN/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19)/b11-6+
InChIKeyBJBNWVXOGJHRLV-IZZDOVSWSA-N
MW345.20 g/mol
LogP3.33
Rot. Bonds4

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate (PubChem CID 5348400) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate
PubChem CID5348400
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate
SMILESN/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19)/b11-6+
InChIKeyBJBNWVXOGJHRLV-IZZDOVSWSA-N
XLogP3.33
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate (CID 5348400) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate is N/C(=N\OC(=O)/C=C/c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate?
The InChIKey is BJBNWVXOGJHRLV-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-14-9-7-13(8-10-14)16(18)19-21-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19)/b11-6+.
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate has a molecular weight of 345.20 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-bromophenyl)methylidene]amino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5348400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).