[3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone

C15H12BrNO — CID 3106704

IUPAC[3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1NC1c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO/c16-12-8-6-10(7-9-12)13-14(17-13)15(18)11-4-2-1-3-5-11/h1-9,13-14,17H
InChIKeyKBGOQVUCMFYENS-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.34
Rot. Bonds3

About [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone

[3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone (PubChem CID 3106704) has the molecular formula C15H12BrNO and a molecular weight of 302.17 g/mol. Its IUPAC name is [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone
PubChem CID3106704
Molecular FormulaC15H12BrNO
Molecular Weight302.17 g/mol
Exact Mass301.01
IUPAC Name[3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1NC1c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO/c16-12-8-6-10(7-9-12)13-14(17-13)15(18)11-4-2-1-3-5-11/h1-9,13-14,17H
InChIKeyKBGOQVUCMFYENS-UHFFFAOYSA-N
XLogP3.34
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone?
The IUPAC name of [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone (CID 3106704) is [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone?
The canonical SMILES for [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone is O=C(c1ccccc1)C1NC1c1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone?
The InChIKey is KBGOQVUCMFYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO/c16-12-8-6-10(7-9-12)13-14(17-13)15(18)11-4-2-1-3-5-11/h1-9,13-14,17H.
What are the key properties of [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone?
[3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone has a molecular weight of 302.17 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)aziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 3106704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).