[(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate

C9H9BrN2O2 — CID 5363954

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O2/c1-6(13)14-12-9(11)7-2-4-8(10)5-3-7/h2-5H,1H3,(H2,11,12)
InChIKeyPXMLUDBXBQKXOU-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.63
Rot. Bonds2

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate (PubChem CID 5363954) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate
PubChem CID5363954
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate
SMILESCC(=O)O/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2O2/c1-6(13)14-12-9(11)7-2-4-8(10)5-3-7/h2-5H,1H3,(H2,11,12)
InChIKeyPXMLUDBXBQKXOU-UHFFFAOYSA-N
XLogP1.63
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.63
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate (CID 5363954) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate is CC(=O)O/N=C(\N)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate?
The InChIKey is PXMLUDBXBQKXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c1-6(13)14-12-9(11)7-2-4-8(10)5-3-7/h2-5H,1H3,(H2,11,12).
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] acetate has a molecular weight of 257.09 g/mol, XLogP of 1.63, 2 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] acetate is sourced from PubChem (CID 5363954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).