5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile

C14H9N3O — CID 69248477

IUPAC5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C=NC=CO3)[nH]1
InChIInChI=1S/C14H9N3O/c15-8-12-2-3-13(17-12)10-1-4-14-11(7-10)9-16-5-6-18-14/h1-7,9,17H
InChIKeyVEAPYBMPJOJNOO-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.84
Rot. Bonds1

About 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile

5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile (PubChem CID 69248477) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
PubChem CID69248477
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C=NC=CO3)[nH]1
InChIInChI=1S/C14H9N3O/c15-8-12-2-3-13(17-12)10-1-4-14-11(7-10)9-16-5-6-18-14/h1-7,9,17H
InChIKeyVEAPYBMPJOJNOO-UHFFFAOYSA-N
XLogP2.84
TPSA61.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile (CID 69248477) is 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)C=NC=CO3)[nH]1.
What is the InChIKey of 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
The InChIKey is VEAPYBMPJOJNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c15-8-12-2-3-13(17-12)10-1-4-14-11(7-10)9-16-5-6-18-14/h1-7,9,17H.
What are the key properties of 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile?
5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 69248477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).