7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid

C14H12N2O3 — CID 66980637

IUPAC7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C1CC=CC2=C1CNc1cc(C(=O)O)ccc1N2
InChIInChI=1S/C14H12N2O3/c17-13-3-1-2-10-9(13)7-15-12-6-8(14(18)19)4-5-11(12)16-10/h1-2,4-6,15-16H,3,7H2,(H,18,19)
InChIKeyGTVMZGCIOBGAJZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.01
Rot. Bonds1

About 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid

7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid (PubChem CID 66980637) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid
PubChem CID66980637
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid
SMILESO=C1CC=CC2=C1CNc1cc(C(=O)O)ccc1N2
InChIInChI=1S/C14H12N2O3/c17-13-3-1-2-10-9(13)7-15-12-6-8(14(18)19)4-5-11(12)16-10/h1-2,4-6,15-16H,3,7H2,(H,18,19)
InChIKeyGTVMZGCIOBGAJZ-UHFFFAOYSA-N
XLogP2.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid?
The IUPAC name of 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid (CID 66980637) is 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid?
The canonical SMILES for 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid is O=C1CC=CC2=C1CNc1cc(C(=O)O)ccc1N2.
What is the InChIKey of 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid?
The InChIKey is GTVMZGCIOBGAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13-3-1-2-10-9(13)7-15-12-6-8(14(18)19)4-5-11(12)16-10/h1-2,4-6,15-16H,3,7H2,(H,18,19).
What are the key properties of 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid?
7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5,6,8,11-tetrahydrobenzo[b][1,4]benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 66980637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).