3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid

C19H19NO3 — CID 67789768

IUPAC3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
SMILESCN(CCC=C1c2ccccc2COc2ccccc21)C(=O)O
InChIInChI=1S/C19H19NO3/c1-20(19(21)22)12-6-10-16-15-8-3-2-7-14(15)13-23-18-11-5-4-9-17(16)18/h2-5,7-11H,6,12-13H2,1H3,(H,21,22)
InChIKeyILBBNVGGMZTENK-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.01
Rot. Bonds3

About 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid

3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid (PubChem CID 67789768) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
PubChem CID67789768
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid
SMILESCN(CCC=C1c2ccccc2COc2ccccc21)C(=O)O
InChIInChI=1S/C19H19NO3/c1-20(19(21)22)12-6-10-16-15-8-3-2-7-14(15)13-23-18-11-5-4-9-17(16)18/h2-5,7-11H,6,12-13H2,1H3,(H,21,22)
InChIKeyILBBNVGGMZTENK-UHFFFAOYSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid?
The IUPAC name of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid (CID 67789768) is 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid.
What is the SMILES notation for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid?
The canonical SMILES for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid is CN(CCC=C1c2ccccc2COc2ccccc21)C(=O)O.
What is the InChIKey of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid?
The InChIKey is ILBBNVGGMZTENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-20(19(21)22)12-6-10-16-15-8-3-2-7-14(15)13-23-18-11-5-4-9-17(16)18/h2-5,7-11H,6,12-13H2,1H3,(H,21,22).
What are the key properties of 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid?
3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid has a molecular weight of 309.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl-methylcarbamic acid is sourced from PubChem (CID 67789768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).