N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide

C12H12N2O5 — CID 91028654

IUPACN-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide
SMILESC[C@H]1OC(=O)c2cccc(NC=O)c2OC(=O)[C@@H]1N
InChIInChI=1S/C12H12N2O5/c1-6-9(13)12(17)19-10-7(11(16)18-6)3-2-4-8(10)14-5-15/h2-6,9H,13H2,1H3,(H,14,15)/t6-,9-/m1/s1
InChIKeyKXDYKUVJWWWXKR-HZGVNTEJSA-N
MW264.24 g/mol
LogP0.05
Rot. Bonds2

About N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide

N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide (PubChem CID 91028654) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide
PubChem CID91028654
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC NameN-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide
SMILESC[C@H]1OC(=O)c2cccc(NC=O)c2OC(=O)[C@@H]1N
InChIInChI=1S/C12H12N2O5/c1-6-9(13)12(17)19-10-7(11(16)18-6)3-2-4-8(10)14-5-15/h2-6,9H,13H2,1H3,(H,14,15)/t6-,9-/m1/s1
InChIKeyKXDYKUVJWWWXKR-HZGVNTEJSA-N
XLogP0.05
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide?
The IUPAC name of N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide (CID 91028654) is N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide.
What is the SMILES notation for N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide?
The canonical SMILES for N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide is C[C@H]1OC(=O)c2cccc(NC=O)c2OC(=O)[C@@H]1N.
What is the InChIKey of N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide?
The InChIKey is KXDYKUVJWWWXKR-HZGVNTEJSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6-9(13)12(17)19-10-7(11(16)18-6)3-2-4-8(10)14-5-15/h2-6,9H,13H2,1H3,(H,14,15)/t6-,9-/m1/s1.
What are the key properties of N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide?
N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide has a molecular weight of 264.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-amino-4-methyl-2,6-dioxo-3,4-dihydro-1,5-benzodioxocin-10-yl]formamide is sourced from PubChem (CID 91028654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).