[(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate

C14H11BrN2O2 — CID 5338734

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrN2O2/c15-12-8-6-11(7-9-12)14(18)19-17-13(16)10-4-2-1-3-5-10/h1-9H,(H2,16,17)
InChIKeyNESITTHOZSRGCX-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.93
Rot. Bonds3

About [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate

[(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate (PubChem CID 5338734) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate
PubChem CID5338734
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate
SMILESN/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrN2O2/c15-12-8-6-11(7-9-12)14(18)19-17-13(16)10-4-2-1-3-5-10/h1-9H,(H2,16,17)
InChIKeyNESITTHOZSRGCX-UHFFFAOYSA-N
XLogP2.93
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.93
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino(phenyl)methylidene]amino] 4-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

CID 5338744
CID 5338744
CID 5338754
CID 5338754
CID 5344872
CID 5344872
CID 5344837
CID 5344837
CID 5338763
CID 5338763
CID 5344796
CID 5344796
CID 5344902
CID 5344902
CID 5348400
CID 5348400
CID 9587369
CID 9587369
CID 5344874
CID 5344874
CID 5338743
CID 5338743
CID 9567448
CID 9567448

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate (CID 5338734) is [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate is N/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate?
The InChIKey is NESITTHOZSRGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-12-8-6-11(7-9-12)14(18)19-17-13(16)10-4-2-1-3-5-10/h1-9H,(H2,16,17).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate?
[(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate has a molecular weight of 319.16 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 4-bromobenzoate is sourced from PubChem (CID 5338734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).