10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile

C17H7NO3 — CID 54291845

IUPAC10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile
SMILESN#Cc1ccc2cc3c4c(cccc4c2c1)C(=O)OC3=O
InChIInChI=1S/C17H7NO3/c18-8-9-4-5-10-7-14-15-11(13(10)6-9)2-1-3-12(15)16(19)21-17(14)20/h1-7H
InChIKeyRYBBYDJWDOROPC-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.18
Rot. Bonds

About 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile

10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile (PubChem CID 54291845) has the molecular formula C17H7NO3 and a molecular weight of 273.25 g/mol. Its IUPAC name is 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile.

Molecular Properties

Compound Name10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile
PubChem CID54291845
Molecular FormulaC17H7NO3
Molecular Weight273.25 g/mol
Exact Mass273.04
IUPAC Name10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile
SMILESN#Cc1ccc2cc3c4c(cccc4c2c1)C(=O)OC3=O
InChIInChI=1S/C17H7NO3/c18-8-9-4-5-10-7-14-15-11(13(10)6-9)2-1-3-12(15)16(19)21-17(14)20/h1-7H
InChIKeyRYBBYDJWDOROPC-UHFFFAOYSA-N
XLogP3.18
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile?
The IUPAC name of 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) is 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile.
What is the SMILES notation for 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile?
The canonical SMILES for 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile is N#Cc1ccc2cc3c4c(cccc4c2c1)C(=O)OC3=O.
What is the InChIKey of 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile?
The InChIKey is RYBBYDJWDOROPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7NO3/c18-8-9-4-5-10-7-14-15-11(13(10)6-9)2-1-3-12(15)16(19)21-17(14)20/h1-7H.
What are the key properties of 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile?
10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile has a molecular weight of 273.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dioxo-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-4-carbonitrile is sourced from PubChem (CID 54291845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).