2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone

C10H12N2O2 — CID 175538573

IUPAC2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone
SMILESNCC(=O)c1cccc(NC2CO2)c1
InChIInChI=1S/C10H12N2O2/c11-5-9(13)7-2-1-3-8(4-7)12-10-6-14-10/h1-4,10,12H,5-6,11H2
InChIKeyMWRWOBLHUHTKFQ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.60
Rot. Bonds4

About 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone

2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone (PubChem CID 175538573) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone
PubChem CID175538573
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone
SMILESNCC(=O)c1cccc(NC2CO2)c1
InChIInChI=1S/C10H12N2O2/c11-5-9(13)7-2-1-3-8(4-7)12-10-6-14-10/h1-4,10,12H,5-6,11H2
InChIKeyMWRWOBLHUHTKFQ-UHFFFAOYSA-N
XLogP0.60
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone?
The IUPAC name of 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone (CID 175538573) is 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone is NCC(=O)c1cccc(NC2CO2)c1.
What is the InChIKey of 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone?
The InChIKey is MWRWOBLHUHTKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-5-9(13)7-2-1-3-8(4-7)12-10-6-14-10/h1-4,10,12H,5-6,11H2.
What are the key properties of 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone?
2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone has a molecular weight of 192.22 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(oxiran-2-ylamino)phenyl]ethanone is sourced from PubChem (CID 175538573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).