ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate

C15H16N2O2 — CID 71681879

IUPACethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate
SMILESCCOC(=O)C1Nc2ccccc2Cn2cccc21
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)14-13-8-5-9-17(13)10-11-6-3-4-7-12(11)16-14/h3-9,14,16H,2,10H2,1H3
InChIKeyFXERVFAJEAEPCP-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.57
Rot. Bonds2

About ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate

ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate (PubChem CID 71681879) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate
PubChem CID71681879
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Nameethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate
SMILESCCOC(=O)C1Nc2ccccc2Cn2cccc21
InChIInChI=1S/C15H16N2O2/c1-2-19-15(18)14-13-8-5-9-17(13)10-11-6-3-4-7-12(11)16-14/h3-9,14,16H,2,10H2,1H3
InChIKeyFXERVFAJEAEPCP-UHFFFAOYSA-N
XLogP2.57
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate?
The IUPAC name of ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate (CID 71681879) is ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate.
What is the SMILES notation for ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate?
The canonical SMILES for ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate is CCOC(=O)C1Nc2ccccc2Cn2cccc21.
What is the InChIKey of ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate?
The InChIKey is FXERVFAJEAEPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-19-15(18)14-13-8-5-9-17(13)10-11-6-3-4-7-12(11)16-14/h3-9,14,16H,2,10H2,1H3.
What are the key properties of ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate?
ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate is sourced from PubChem (CID 71681879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).