(cyclopentylideneamino) 4-bromobenzoate

C12H12BrNO2 — CID 730438

IUPAC(cyclopentylideneamino) 4-bromobenzoate
SMILESO=C(ON=C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2/c13-10-7-5-9(6-8-10)12(15)16-14-11-3-1-2-4-11/h5-8H,1-4H2
InChIKeyPARXRZGIFUFMBF-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.54
Rot. Bonds2

About (cyclopentylideneamino) 4-bromobenzoate

(cyclopentylideneamino) 4-bromobenzoate (PubChem CID 730438) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is (cyclopentylideneamino) 4-bromobenzoate.

Molecular Properties

Compound Name(cyclopentylideneamino) 4-bromobenzoate
PubChem CID730438
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name(cyclopentylideneamino) 4-bromobenzoate
SMILESO=C(ON=C1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO2/c13-10-7-5-9(6-8-10)12(15)16-14-11-3-1-2-4-11/h5-8H,1-4H2
InChIKeyPARXRZGIFUFMBF-UHFFFAOYSA-N
XLogP3.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (cyclopentylideneamino) 4-bromobenzoate?
The IUPAC name of (cyclopentylideneamino) 4-bromobenzoate (CID 730438) is (cyclopentylideneamino) 4-bromobenzoate.
What is the SMILES notation for (cyclopentylideneamino) 4-bromobenzoate?
The canonical SMILES for (cyclopentylideneamino) 4-bromobenzoate is O=C(ON=C1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of (cyclopentylideneamino) 4-bromobenzoate?
The InChIKey is PARXRZGIFUFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c13-10-7-5-9(6-8-10)12(15)16-14-11-3-1-2-4-11/h5-8H,1-4H2.
What are the key properties of (cyclopentylideneamino) 4-bromobenzoate?
(cyclopentylideneamino) 4-bromobenzoate has a molecular weight of 282.14 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopentylideneamino) 4-bromobenzoate is sourced from PubChem (CID 730438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).