5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile

C15H7NO3 — CID 141358162

IUPAC5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c(=O)oc(=O)c1ccccc12
InChIInChI=1S/C15H7NO3/c16-8-9-5-6-11-10-3-1-2-4-12(10)14(17)19-15(18)13(11)7-9/h1-7H
InChIKeyLUKLBNRFWZFNMS-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.18
Rot. Bonds

About 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile

5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile (PubChem CID 141358162) has the molecular formula C15H7NO3 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile.

Molecular Properties

Compound Name5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile
PubChem CID141358162
Molecular FormulaC15H7NO3
Molecular Weight249.22 g/mol
Exact Mass249.04
IUPAC Name5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c(=O)oc(=O)c1ccccc12
InChIInChI=1S/C15H7NO3/c16-8-9-5-6-11-10-3-1-2-4-12(10)14(17)19-15(18)13(11)7-9/h1-7H
InChIKeyLUKLBNRFWZFNMS-UHFFFAOYSA-N
XLogP2.18
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzo[d][2]benzoxepine-5,7-dione;ethane
CID 90954476
3-ethylsulfanylbenzo[d][2]benzoxepine-5,7-dione
CID 141358173
8-hydroxyphenanthrene-3-carbonitrile
CID 141318774
naphtho[2,3-c]isochromen-5-one
CID 11379597
benzo[c]cinnoline-3-carbonitrile
CID 169092864
9H-carbazole-3-carbonitrile
CID 21107343
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile
CID 54291845
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 58989817
6-oxobenzo[c]chromene-3-carboxylic acid
CID 20530939
9H-carbazole-3-carbonitrile;hydrochloride
CID 153357556
anthracene-2,9-dicarbonitrile
CID 22395387

Frequently Asked Questions

What is the IUPAC name of 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile?
The IUPAC name of 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile (CID 141358162) is 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile.
What is the SMILES notation for 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile?
The canonical SMILES for 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile is N#Cc1ccc2c(c1)c(=O)oc(=O)c1ccccc12.
What is the InChIKey of 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile?
The InChIKey is LUKLBNRFWZFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7NO3/c16-8-9-5-6-11-10-3-1-2-4-12(10)14(17)19-15(18)13(11)7-9/h1-7H.
What are the key properties of 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile?
5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile has a molecular weight of 249.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxobenzo[d][2]benzoxepine-3-carbonitrile is sourced from PubChem (CID 141358162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).