(4-nitrosoanilino) 2-bromobenzoate

C13H9BrN2O3 — CID 885341

IUPAC(4-nitrosoanilino) 2-bromobenzoate
SMILESO=Nc1ccc(NOC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C13H9BrN2O3/c14-12-4-2-1-3-11(12)13(17)19-16-10-7-5-9(15-18)6-8-10/h1-8,16H
InChIKeyKXZWPMIYLHXBPE-UHFFFAOYSA-N
MW321.13 g/mol
LogP4.03
Rot. Bonds4

About (4-nitrosoanilino) 2-bromobenzoate

(4-nitrosoanilino) 2-bromobenzoate (PubChem CID 885341) has the molecular formula C13H9BrN2O3 and a molecular weight of 321.13 g/mol. Its IUPAC name is (4-nitrosoanilino) 2-bromobenzoate.

Molecular Properties

Compound Name(4-nitrosoanilino) 2-bromobenzoate
PubChem CID885341
Molecular FormulaC13H9BrN2O3
Molecular Weight321.13 g/mol
Exact Mass319.98
IUPAC Name(4-nitrosoanilino) 2-bromobenzoate
SMILESO=Nc1ccc(NOC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C13H9BrN2O3/c14-12-4-2-1-3-11(12)13(17)19-16-10-7-5-9(15-18)6-8-10/h1-8,16H
InChIKeyKXZWPMIYLHXBPE-UHFFFAOYSA-N
XLogP4.03
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrosoanilino) 2-bromobenzoate?
The IUPAC name of (4-nitrosoanilino) 2-bromobenzoate (CID 885341) is (4-nitrosoanilino) 2-bromobenzoate.
What is the SMILES notation for (4-nitrosoanilino) 2-bromobenzoate?
The canonical SMILES for (4-nitrosoanilino) 2-bromobenzoate is O=Nc1ccc(NOC(=O)c2ccccc2Br)cc1.
What is the InChIKey of (4-nitrosoanilino) 2-bromobenzoate?
The InChIKey is KXZWPMIYLHXBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3/c14-12-4-2-1-3-11(12)13(17)19-16-10-7-5-9(15-18)6-8-10/h1-8,16H.
What are the key properties of (4-nitrosoanilino) 2-bromobenzoate?
(4-nitrosoanilino) 2-bromobenzoate has a molecular weight of 321.13 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrosoanilino) 2-bromobenzoate is sourced from PubChem (CID 885341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).