2-N-acetyl-1H-azepine-2,3-dicarboxamide

C10H11N3O3 — CID 121302748

IUPAC2-N-acetyl-1H-azepine-2,3-dicarboxamide
SMILESCC(=O)NC(=O)C1=C(C(N)=O)C=CC=CN1
InChIInChI=1S/C10H11N3O3/c1-6(14)13-10(16)8-7(9(11)15)4-2-3-5-12-8/h2-5,12H,1H3,(H2,11,15)(H,13,14,16)
InChIKeyAOLMLZWDBZZWLJ-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.94
Rot. Bonds2

About 2-N-acetyl-1H-azepine-2,3-dicarboxamide

2-N-acetyl-1H-azepine-2,3-dicarboxamide (PubChem CID 121302748) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-N-acetyl-1H-azepine-2,3-dicarboxamide.

Molecular Properties

Compound Name2-N-acetyl-1H-azepine-2,3-dicarboxamide
PubChem CID121302748
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name2-N-acetyl-1H-azepine-2,3-dicarboxamide
SMILESCC(=O)NC(=O)C1=C(C(N)=O)C=CC=CN1
InChIInChI=1S/C10H11N3O3/c1-6(14)13-10(16)8-7(9(11)15)4-2-3-5-12-8/h2-5,12H,1H3,(H2,11,15)(H,13,14,16)
InChIKeyAOLMLZWDBZZWLJ-UHFFFAOYSA-N
XLogP-0.94
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-acetyl-1H-azepine-2,3-dicarboxamide?
The IUPAC name of 2-N-acetyl-1H-azepine-2,3-dicarboxamide (CID 121302748) is 2-N-acetyl-1H-azepine-2,3-dicarboxamide.
What is the SMILES notation for 2-N-acetyl-1H-azepine-2,3-dicarboxamide?
The canonical SMILES for 2-N-acetyl-1H-azepine-2,3-dicarboxamide is CC(=O)NC(=O)C1=C(C(N)=O)C=CC=CN1.
What is the InChIKey of 2-N-acetyl-1H-azepine-2,3-dicarboxamide?
The InChIKey is AOLMLZWDBZZWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6(14)13-10(16)8-7(9(11)15)4-2-3-5-12-8/h2-5,12H,1H3,(H2,11,15)(H,13,14,16).
What are the key properties of 2-N-acetyl-1H-azepine-2,3-dicarboxamide?
2-N-acetyl-1H-azepine-2,3-dicarboxamide has a molecular weight of 221.22 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-acetyl-1H-azepine-2,3-dicarboxamide is sourced from PubChem (CID 121302748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).