[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone

C16H14BrNO — CID 6562139

IUPAC[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
SMILESCN1[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO/c1-18-14(11-7-9-13(17)10-8-11)15(18)16(19)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-,18?/m1/s1
InChIKeyYELFGIPNSMJKET-QOYAAKSSSA-N
MW316.20 g/mol
LogP3.69
Rot. Bonds3

About [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone

[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone (PubChem CID 6562139) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
PubChem CID6562139
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone
SMILESCN1[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C16H14BrNO/c1-18-14(11-7-9-13(17)10-8-11)15(18)16(19)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-,18?/m1/s1
InChIKeyYELFGIPNSMJKET-QOYAAKSSSA-N
XLogP3.69
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6565595
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
(4-fluorophenyl)-(1-methyl-3-phenylaziridin-2-yl)methanone
CID 166441417
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
[(4R,5R)-5-(4-bromophenyl)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]-phenylmethanone
CID 12554098
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
5-benzoyl-6-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 18866958
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
CID 155936627
[3-(4-bromophenyl)-2,2-difluorocyclopropyl]-phenylmethanone
CID 102108070
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
(2R,3R,4R,5S)-2,4-dibenzoyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124718743

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone (CID 6562139) is [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone is CN1[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone?
The InChIKey is YELFGIPNSMJKET-QOYAAKSSSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-18-14(11-7-9-13(17)10-8-11)15(18)16(19)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-,18?/m1/s1.
What are the key properties of [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone?
[(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone has a molecular weight of 316.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(4-bromophenyl)-1-methylaziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 6562139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).