3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile

C13H6N2O2 — CID 72723209

IUPAC3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile
SMILESN#Cc1nc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C13H6N2O2/c14-7-10-13(16)17-11-6-5-8-3-1-2-4-9(8)12(11)15-10/h1-6H
InChIKeyLFDIHCBOXGEXBO-UHFFFAOYSA-N
MW222.20 g/mol
LogP2.21
Rot. Bonds

About 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile

3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile (PubChem CID 72723209) has the molecular formula C13H6N2O2 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile
PubChem CID72723209
Molecular FormulaC13H6N2O2
Molecular Weight222.20 g/mol
Exact Mass222.04
IUPAC Name3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile
SMILESN#Cc1nc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C13H6N2O2/c14-7-10-13(16)17-11-6-5-8-3-1-2-4-9(8)12(11)15-10/h1-6H
InChIKeyLFDIHCBOXGEXBO-UHFFFAOYSA-N
XLogP2.21
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-oxo-1-phenylbenzo[f]chromene-2-carbonitrile
CID 102100955
3,14-dioxatetracyclo[14.2.2.04,13.05,10]icosa-1(19),4(13),5,7,9,11,16(20),17-octaene-2,15-dione
CID 67403426
N-[(E)-2-benzo[e][1,3]benzoxazol-2-ylethenyl]aniline
CID 127259737
methyl benzo[e][1,3]benzoxazole-2-carboxylate
CID 83387453
1-benzo[e][1,3]benzoxazol-2-yl-3,3-dimethylbutan-2-one
CID 122365402
2-oxo-6-(3-oxobenzo[f]chromen-2-yl)-1H-pyridine-3-carbonitrile
CID 71770112
bis(2-benzo[e][1,3]benzoxazol-2-ylphenol);palladium
CID 139246627
2-iodobenzo[f]chromen-3-one
CID 71734520
2-(benzo[e][1,3]benzoxazole-2-carbonyl)benzoic acid
CID 15418384
naphtho[1,2-c]chromen-5-one
CID 102526290
2-pyren-1-ylbenzo[e][1,3]benzoxazole
CID 71545071
2-(2-phenylethenyl)benzo[e][1,3]benzoxazole;thiophene
CID 175372114

Frequently Asked Questions

What is the IUPAC name of 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile?
The IUPAC name of 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile (CID 72723209) is 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile.
What is the SMILES notation for 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile?
The canonical SMILES for 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile is N#Cc1nc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile?
The InChIKey is LFDIHCBOXGEXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O2/c14-7-10-13(16)17-11-6-5-8-3-1-2-4-9(8)12(11)15-10/h1-6H.
What are the key properties of 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile?
3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile has a molecular weight of 222.20 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobenzo[f][1,4]benzoxazine-2-carbonitrile is sourced from PubChem (CID 72723209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).