1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone

C10H11ClN2O — CID 131042783

IUPAC1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CC1
InChIInChI=1S/C10H11ClN2O/c11-8-2-1-3-9(6-8)12-7-10(14)13-4-5-13/h1-3,6,12H,4-5,7H2
InChIKeyJDJYEFNRMUJVRJ-UHFFFAOYSA-N
MW210.66 g/mol
LogP1.59
Rot. Bonds3

About 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone

1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone (PubChem CID 131042783) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
PubChem CID131042783
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CC1
InChIInChI=1S/C10H11ClN2O/c11-8-2-1-3-9(6-8)12-7-10(14)13-4-5-13/h1-3,6,12H,4-5,7H2
InChIKeyJDJYEFNRMUJVRJ-UHFFFAOYSA-N
XLogP1.59
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 51.59
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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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(3-chloroanilino)-1-morpholin-4-ylethanone
CID 28580621
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
2-(3-chloroanilino)-1-(1,4-diazepan-1-yl)ethanone
CID 142710170
2-(3-chloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004656
2-(3-chloroanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145291
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004774
2-anilino-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678883
N-(3-chlorophenyl)-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 115745385
4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone?
The IUPAC name of 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone (CID 131042783) is 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone.
What is the SMILES notation for 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone?
The canonical SMILES for 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone is O=C(CNc1cccc(Cl)c1)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone?
The InChIKey is JDJYEFNRMUJVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c11-8-2-1-3-9(6-8)12-7-10(14)13-4-5-13/h1-3,6,12H,4-5,7H2.
What are the key properties of 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone?
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone has a molecular weight of 210.66 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone is sourced from PubChem (CID 131042783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).