11-but-2-ynylbenzo[b][1]benzazepine

C18H15N — CID 155466614

IUPAC11-but-2-ynylbenzo[b][1]benzazepine
SMILESCC#CCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C18H15N/c1-2-3-14-19-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19/h4-13H,14H2,1H3
InChIKeyNCLMYUJUSZMPAC-UHFFFAOYSA-N
MW245.32 g/mol
LogP4.33
Rot. Bonds1

About 11-but-2-ynylbenzo[b][1]benzazepine

11-but-2-ynylbenzo[b][1]benzazepine (PubChem CID 155466614) has the molecular formula C18H15N and a molecular weight of 245.32 g/mol. Its IUPAC name is 11-but-2-ynylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-but-2-ynylbenzo[b][1]benzazepine
PubChem CID155466614
Molecular FormulaC18H15N
Molecular Weight245.32 g/mol
Exact Mass245.12
IUPAC Name11-but-2-ynylbenzo[b][1]benzazepine
SMILESCC#CCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C18H15N/c1-2-3-14-19-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19/h4-13H,14H2,1H3
InChIKeyNCLMYUJUSZMPAC-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-but-2-ynylbenzo[b][1]benzazepine?
The IUPAC name of 11-but-2-ynylbenzo[b][1]benzazepine (CID 155466614) is 11-but-2-ynylbenzo[b][1]benzazepine.
What is the SMILES notation for 11-but-2-ynylbenzo[b][1]benzazepine?
The canonical SMILES for 11-but-2-ynylbenzo[b][1]benzazepine is CC#CCN1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 11-but-2-ynylbenzo[b][1]benzazepine?
The InChIKey is NCLMYUJUSZMPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N/c1-2-3-14-19-17-10-6-4-8-15(17)12-13-16-9-5-7-11-18(16)19/h4-13H,14H2,1H3.
What are the key properties of 11-but-2-ynylbenzo[b][1]benzazepine?
11-but-2-ynylbenzo[b][1]benzazepine has a molecular weight of 245.32 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-but-2-ynylbenzo[b][1]benzazepine is sourced from PubChem (CID 155466614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).