5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide

C12H13N3O3 — CID 70807830

IUPAC5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide
SMILESCc1c(C#N)cc(OC(C)C(N)=O)cc1C(N)=O
InChIInChI=1S/C12H13N3O3/c1-6-8(5-13)3-9(4-10(6)12(15)17)18-7(2)11(14)16/h3-4,7H,1-2H3,(H2,14,16)(H2,15,17)
InChIKeyIGBHSAQPSVHBIP-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.22
Rot. Bonds4

About 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide

5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide (PubChem CID 70807830) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide.

Molecular Properties

Compound Name5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide
PubChem CID70807830
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide
SMILESCc1c(C#N)cc(OC(C)C(N)=O)cc1C(N)=O
InChIInChI=1S/C12H13N3O3/c1-6-8(5-13)3-9(4-10(6)12(15)17)18-7(2)11(14)16/h3-4,7H,1-2H3,(H2,14,16)(H2,15,17)
InChIKeyIGBHSAQPSVHBIP-UHFFFAOYSA-N
XLogP0.22
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide?
The IUPAC name of 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide (CID 70807830) is 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide.
What is the SMILES notation for 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide?
The canonical SMILES for 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide is Cc1c(C#N)cc(OC(C)C(N)=O)cc1C(N)=O.
What is the InChIKey of 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide?
The InChIKey is IGBHSAQPSVHBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-6-8(5-13)3-9(4-10(6)12(15)17)18-7(2)11(14)16/h3-4,7H,1-2H3,(H2,14,16)(H2,15,17).
What are the key properties of 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide?
5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide has a molecular weight of 247.25 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-1-oxopropan-2-yl)oxy-3-cyano-2-methylbenzamide is sourced from PubChem (CID 70807830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).