15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C20H11NO3 — CID 118167285

IUPAC15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESO=[N+]([O-])c1cccc2cc3c4c(cccc4c12)-c1ccccc1O3
InChIInChI=1S/C20H11NO3/c22-21(23)16-9-3-5-12-11-18-20-14(7-4-8-15(20)19(12)16)13-6-1-2-10-17(13)24-18/h1-11H
InChIKeyCHPAZCLCOUIMDD-UHFFFAOYSA-N
MW313.31 g/mol
LogP5.67
Rot. Bonds1

About 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 118167285) has the molecular formula C20H11NO3 and a molecular weight of 313.31 g/mol. Its IUPAC name is 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID118167285
Molecular FormulaC20H11NO3
Molecular Weight313.31 g/mol
Exact Mass313.07
IUPAC Name15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESO=[N+]([O-])c1cccc2cc3c4c(cccc4c12)-c1ccccc1O3
InChIInChI=1S/C20H11NO3/c22-21(23)16-9-3-5-12-11-18-20-14(7-4-8-15(20)19(12)16)13-6-1-2-10-17(13)24-18/h1-11H
InChIKeyCHPAZCLCOUIMDD-UHFFFAOYSA-N
XLogP5.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.31
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 118167285) is 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is O=[N+]([O-])c1cccc2cc3c4c(cccc4c12)-c1ccccc1O3.
What is the InChIKey of 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is CHPAZCLCOUIMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO3/c22-21(23)16-9-3-5-12-11-18-20-14(7-4-8-15(20)19(12)16)13-6-1-2-10-17(13)24-18/h1-11H.
What are the key properties of 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 313.31 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-nitro-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 118167285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).