4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid

C12H14N2O4 — CID 152771361

IUPAC4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid
SMILESCC1(C)CNC=C(C(=O)O)c2[nH]c(C(=O)O)cc21
InChIInChI=1S/C12H14N2O4/c1-12(2)5-13-4-6(10(15)16)9-7(12)3-8(14-9)11(17)18/h3-4,13-14H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPJODBMUNNNUOLZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.02
Rot. Bonds2

About 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid

4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid (PubChem CID 152771361) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid
PubChem CID152771361
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid
SMILESCC1(C)CNC=C(C(=O)O)c2[nH]c(C(=O)O)cc21
InChIInChI=1S/C12H14N2O4/c1-12(2)5-13-4-6(10(15)16)9-7(12)3-8(14-9)11(17)18/h3-4,13-14H,5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPJODBMUNNNUOLZ-UHFFFAOYSA-N
XLogP1.02
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid?
The IUPAC name of 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid (CID 152771361) is 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid.
What is the SMILES notation for 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid?
The canonical SMILES for 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid is CC1(C)CNC=C(C(=O)O)c2[nH]c(C(=O)O)cc21.
What is the InChIKey of 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid?
The InChIKey is PJODBMUNNNUOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2)5-13-4-6(10(15)16)9-7(12)3-8(14-9)11(17)18/h3-4,13-14H,5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid?
4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5,6-dihydro-1H-pyrrolo[2,3-d]azepine-2,8-dicarboxylic acid is sourced from PubChem (CID 152771361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).