[[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate

C15H19BrN2O2 — CID 2199265

IUPAC[[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate
SMILESNC(=NOC(=O)CCC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O2/c16-13-8-6-12(7-9-13)15(17)18-20-14(19)10-5-11-3-1-2-4-11/h6-9,11H,1-5,10H2,(H2,17,18)
InChIKeyXQFVDWRZCXKKQU-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.58
Rot. Bonds5

About [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate

[[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate (PubChem CID 2199265) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate
PubChem CID2199265
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name[[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate
SMILESNC(=NOC(=O)CCC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O2/c16-13-8-6-12(7-9-13)15(17)18-20-14(19)10-5-11-3-1-2-4-11/h6-9,11H,1-5,10H2,(H2,17,18)
InChIKeyXQFVDWRZCXKKQU-UHFFFAOYSA-N
XLogP3.58
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.58
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 [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate?
The IUPAC name of [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate (CID 2199265) is [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate.
What is the SMILES notation for [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate?
The canonical SMILES for [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate is NC(=NOC(=O)CCC1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate?
The InChIKey is XQFVDWRZCXKKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-13-8-6-12(7-9-13)15(17)18-20-14(19)10-5-11-3-1-2-4-11/h6-9,11H,1-5,10H2,(H2,17,18).
What are the key properties of [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate?
[[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate has a molecular weight of 339.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-bromophenyl)methylidene]amino] 3-cyclopentylpropanoate is sourced from PubChem (CID 2199265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).