pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid

C13H8N2O2 — CID 144545400

IUPACpyrrolo[3,2-h][1]benzazepine-3-carboxylic acid
SMILESO=C(O)c1cnc2cc3nccccc3cc12
InChIInChI=1S/C13H8N2O2/c16-13(17)10-7-15-12-6-11-8(5-9(10)12)3-1-2-4-14-11/h1-7H,(H,16,17)
InChIKeyMQTSCWWSWFWISV-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.48
Rot. Bonds1

About pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid

pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid (PubChem CID 144545400) has the molecular formula C13H8N2O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid.

Molecular Properties

Compound Namepyrrolo[3,2-h][1]benzazepine-3-carboxylic acid
PubChem CID144545400
Molecular FormulaC13H8N2O2
Molecular Weight224.22 g/mol
Exact Mass224.06
IUPAC Namepyrrolo[3,2-h][1]benzazepine-3-carboxylic acid
SMILESO=C(O)c1cnc2cc3nccccc3cc12
InChIInChI=1S/C13H8N2O2/c16-13(17)10-7-15-12-6-11-8(5-9(10)12)3-1-2-4-14-11/h1-7H,(H,16,17)
InChIKeyMQTSCWWSWFWISV-UHFFFAOYSA-N
XLogP2.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid?
The IUPAC name of pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid (CID 144545400) is pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid.
What is the SMILES notation for pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid?
The canonical SMILES for pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid is O=C(O)c1cnc2cc3nccccc3cc12.
What is the InChIKey of pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid?
The InChIKey is MQTSCWWSWFWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2/c16-13(17)10-7-15-12-6-11-8(5-9(10)12)3-1-2-4-14-11/h1-7H,(H,16,17).
What are the key properties of pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid?
pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[3,2-h][1]benzazepine-3-carboxylic acid is sourced from PubChem (CID 144545400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).