butyl 11H-benzo[c][1]benzazepine-10-carboxylate

C19H19NO2 — CID 42635337

IUPACbutyl 11H-benzo[c][1]benzazepine-10-carboxylate
SMILESCCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIInChI=1S/C19H19NO2/c1-2-3-11-22-19(21)16-9-6-8-15-13-20-18-10-5-4-7-14(18)12-17(15)16/h4-10,13H,2-3,11-12H2,1H3
InChIKeyWRWJPMLGCZXXPT-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.30
Rot. Bonds4

About butyl 11H-benzo[c][1]benzazepine-10-carboxylate

butyl 11H-benzo[c][1]benzazepine-10-carboxylate (PubChem CID 42635337) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is butyl 11H-benzo[c][1]benzazepine-10-carboxylate.

Molecular Properties

Compound Namebutyl 11H-benzo[c][1]benzazepine-10-carboxylate
PubChem CID42635337
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Namebutyl 11H-benzo[c][1]benzazepine-10-carboxylate
SMILESCCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIInChI=1S/C19H19NO2/c1-2-3-11-22-19(21)16-9-6-8-15-13-20-18-10-5-4-7-14(18)12-17(15)16/h4-10,13H,2-3,11-12H2,1H3
InChIKeyWRWJPMLGCZXXPT-UHFFFAOYSA-N
XLogP4.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 11H-benzo[c][1]benzazepine-10-carboxylate?
The IUPAC name of butyl 11H-benzo[c][1]benzazepine-10-carboxylate (CID 42635337) is butyl 11H-benzo[c][1]benzazepine-10-carboxylate.
What is the SMILES notation for butyl 11H-benzo[c][1]benzazepine-10-carboxylate?
The canonical SMILES for butyl 11H-benzo[c][1]benzazepine-10-carboxylate is CCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2.
What is the InChIKey of butyl 11H-benzo[c][1]benzazepine-10-carboxylate?
The InChIKey is WRWJPMLGCZXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-3-11-22-19(21)16-9-6-8-15-13-20-18-10-5-4-7-14(18)12-17(15)16/h4-10,13H,2-3,11-12H2,1H3.
What are the key properties of butyl 11H-benzo[c][1]benzazepine-10-carboxylate?
butyl 11H-benzo[c][1]benzazepine-10-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 11H-benzo[c][1]benzazepine-10-carboxylate is sourced from PubChem (CID 42635337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).