benzo[b][1]benzoxepin-2-amine

C14H11NO — CID 1382017

IUPACbenzo[b][1]benzoxepin-2-amine
SMILESNc1ccc2c(c1)Oc1ccccc1C=C2
InChIInChI=1S/C14H11NO/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H,15H2
InChIKeyWPLLFHWVTWVHAF-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.54
Rot. Bonds

About benzo[b][1]benzoxepin-2-amine

benzo[b][1]benzoxepin-2-amine (PubChem CID 1382017) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is benzo[b][1]benzoxepin-2-amine.

Molecular Properties

Compound Namebenzo[b][1]benzoxepin-2-amine
PubChem CID1382017
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Namebenzo[b][1]benzoxepin-2-amine
SMILESNc1ccc2c(c1)Oc1ccccc1C=C2
InChIInChI=1S/C14H11NO/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H,15H2
InChIKeyWPLLFHWVTWVHAF-UHFFFAOYSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzoxepin-2-amine?
The IUPAC name of benzo[b][1]benzoxepin-2-amine (CID 1382017) is benzo[b][1]benzoxepin-2-amine.
What is the SMILES notation for benzo[b][1]benzoxepin-2-amine?
The canonical SMILES for benzo[b][1]benzoxepin-2-amine is Nc1ccc2c(c1)Oc1ccccc1C=C2.
What is the InChIKey of benzo[b][1]benzoxepin-2-amine?
The InChIKey is WPLLFHWVTWVHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9H,15H2.
What are the key properties of benzo[b][1]benzoxepin-2-amine?
benzo[b][1]benzoxepin-2-amine has a molecular weight of 209.25 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzoxepin-2-amine is sourced from PubChem (CID 1382017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).