6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

C13H12N2O2 — CID 91589505

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
SMILESO=C(O)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C13H12N2O2/c16-13(17)15-9-11-5-3-7-14(11)8-10-4-1-2-6-12(10)15/h1-7H,8-9H2,(H,16,17)
InChIKeyJLRMZIYYPRESQK-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.53
Rot. Bonds

About 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 91589505) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
PubChem CID91589505
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
SMILESO=C(O)N1Cc2cccn2Cc2ccccc21
InChIInChI=1S/C13H12N2O2/c16-13(17)15-9-11-5-3-7-14(11)8-10-4-1-2-6-12(10)15/h1-7H,8-9H2,(H,16,17)
InChIKeyJLRMZIYYPRESQK-UHFFFAOYSA-N
XLogP2.53
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (CID 91589505) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is O=C(O)N1Cc2cccn2Cc2ccccc21.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is JLRMZIYYPRESQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)15-9-11-5-3-7-14(11)8-10-4-1-2-6-12(10)15/h1-7H,8-9H2,(H,16,17).
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 228.25 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 91589505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).