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

C16H7NO5 — CID 54531348

IUPAC4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESO=C1OC(=O)c2cc3ccc([N+](=O)[O-])cc3c3cccc1c23
InChIInChI=1S/C16H7NO5/c18-15-11-3-1-2-10-12-7-9(17(20)21)5-4-8(12)6-13(14(10)11)16(19)22-15/h1-7H
InChIKeyYWTYZNBXMQGHFW-UHFFFAOYSA-N
MW293.23 g/mol
LogP3.21
Rot. Bonds1

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

4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 54531348) has the molecular formula C16H7NO5 and a molecular weight of 293.23 g/mol. Its IUPAC name is 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID54531348
Molecular FormulaC16H7NO5
Molecular Weight293.23 g/mol
Exact Mass293.03
IUPAC Name4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESO=C1OC(=O)c2cc3ccc([N+](=O)[O-])cc3c3cccc1c23
InChIInChI=1S/C16H7NO5/c18-15-11-3-1-2-10-12-7-9(17(20)21)5-4-8(12)6-13(14(10)11)16(19)22-15/h1-7H
InChIKeyYWTYZNBXMQGHFW-UHFFFAOYSA-N
XLogP3.21
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 54531348) is 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is O=C1OC(=O)c2cc3ccc([N+](=O)[O-])cc3c3cccc1c23.
What is the InChIKey of 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is YWTYZNBXMQGHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7NO5/c18-15-11-3-1-2-10-12-7-9(17(20)21)5-4-8(12)6-13(14(10)11)16(19)22-15/h1-7H.
What are the key properties of 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 293.23 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 54531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).