2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone

C12H15NO3 — CID 94683814

IUPAC2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CN2CC2)c1
InChIInChI=1S/C12H15NO3/c1-15-9-3-4-12(16-2)10(7-9)11(14)8-13-5-6-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyKPNPYXSESOXRKZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.20
Rot. Bonds5

About 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone

2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 94683814) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID94683814
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
SMILESCOc1ccc(OC)c(C(=O)CN2CC2)c1
InChIInChI=1S/C12H15NO3/c1-15-9-3-4-12(16-2)10(7-9)11(14)8-13-5-6-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyKPNPYXSESOXRKZ-UHFFFAOYSA-N
XLogP1.20
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[4-(9H-fluoren-9-yl)piperazin-1-yl]ethanone
CID 4226165
1-(2,4-dimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93191408
2-(aziridin-1-yl)-1-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 94685963
1-(2,4-dimethoxyphenyl)-2-morpholin-4-ylethanone
CID 82050526
2-[4-(2,5-dimethoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 17471888
4-methoxy-3-(2-piperidin-1-ylacetyl)benzoic acid
CID 82052295
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(4-methoxy-2-propan-2-ylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193900
1-(2-methoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053961
1-(5-fluoro-2-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62051168
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanone
CID 13302045

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone (CID 94683814) is 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone is COc1ccc(OC)c(C(=O)CN2CC2)c1.
What is the InChIKey of 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is KPNPYXSESOXRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-9-3-4-12(16-2)10(7-9)11(14)8-13-5-6-13/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone?
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 221.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 94683814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).