6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C14H6N2O4 — CID 15579019

IUPAC6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2c(cccc2[N+](=O)[O-])-c2onc3cccc1c23
InChIInChI=1S/C14H6N2O4/c17-13-7-3-1-5-9-11(7)14(20-15-9)8-4-2-6-10(12(8)13)16(18)19/h1-6H
InChIKeyTWUFIYMSRFOLPF-UHFFFAOYSA-N
MW266.21 g/mol
LogP2.95
Rot. Bonds1

About 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 15579019) has the molecular formula C14H6N2O4 and a molecular weight of 266.21 g/mol. Its IUPAC name is 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID15579019
Molecular FormulaC14H6N2O4
Molecular Weight266.21 g/mol
Exact Mass266.03
IUPAC Name6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2c(cccc2[N+](=O)[O-])-c2onc3cccc1c23
InChIInChI=1S/C14H6N2O4/c17-13-7-3-1-5-9-11(7)14(20-15-9)8-4-2-6-10(12(8)13)16(18)19/h1-6H
InChIKeyTWUFIYMSRFOLPF-UHFFFAOYSA-N
XLogP2.95
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 15579019) is 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2c(cccc2[N+](=O)[O-])-c2onc3cccc1c23.
What is the InChIKey of 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is TWUFIYMSRFOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O4/c17-13-7-3-1-5-9-11(7)14(20-15-9)8-4-2-6-10(12(8)13)16(18)19/h1-6H.
What are the key properties of 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 266.21 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 15579019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).