(4-bromophenyl) 2-diazo-3-oxobutanoate

C10H7BrN2O3 — CID 155250948

IUPAC(4-bromophenyl) 2-diazo-3-oxobutanoate
SMILESCC(=O)C(=[N+]=[N-])C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2O3/c1-6(14)9(13-12)10(15)16-8-4-2-7(11)3-5-8/h2-5H,1H3
InChIKeyVVUCZQVPSHBSIV-UHFFFAOYSA-N
MW283.08 g/mol
LogP1.61
Rot. Bonds3

About (4-bromophenyl) 2-diazo-3-oxobutanoate

(4-bromophenyl) 2-diazo-3-oxobutanoate (PubChem CID 155250948) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is (4-bromophenyl) 2-diazo-3-oxobutanoate.

Molecular Properties

Compound Name(4-bromophenyl) 2-diazo-3-oxobutanoate
PubChem CID155250948
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name(4-bromophenyl) 2-diazo-3-oxobutanoate
SMILESCC(=O)C(=[N+]=[N-])C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H7BrN2O3/c1-6(14)9(13-12)10(15)16-8-4-2-7(11)3-5-8/h2-5H,1H3
InChIKeyVVUCZQVPSHBSIV-UHFFFAOYSA-N
XLogP1.61
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-diazo-3-oxobutanoate?
The IUPAC name of (4-bromophenyl) 2-diazo-3-oxobutanoate (CID 155250948) is (4-bromophenyl) 2-diazo-3-oxobutanoate.
What is the SMILES notation for (4-bromophenyl) 2-diazo-3-oxobutanoate?
The canonical SMILES for (4-bromophenyl) 2-diazo-3-oxobutanoate is CC(=O)C(=[N+]=[N-])C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2-diazo-3-oxobutanoate?
The InChIKey is VVUCZQVPSHBSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c1-6(14)9(13-12)10(15)16-8-4-2-7(11)3-5-8/h2-5H,1H3.
What are the key properties of (4-bromophenyl) 2-diazo-3-oxobutanoate?
(4-bromophenyl) 2-diazo-3-oxobutanoate has a molecular weight of 283.08 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-diazo-3-oxobutanoate is sourced from PubChem (CID 155250948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).