4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene

C18H13NO3 — CID 174390724

IUPAC4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene
SMILESO=[N+]([O-])c1cccc2c1=CC1OC3CCC=c4ccc=2c1c43
InChIInChI=1S/C18H13NO3/c20-19(21)14-5-2-4-11-12-8-7-10-3-1-6-15-17(10)18(12)16(22-15)9-13(11)14/h2-5,7-9,15-16H,1,6H2
InChIKeyGGGNGDJPAQJASG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.36
Rot. Bonds1

About 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene

4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene (PubChem CID 174390724) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene.

Molecular Properties

Compound Name4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene
PubChem CID174390724
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene
SMILESO=[N+]([O-])c1cccc2c1=CC1OC3CCC=c4ccc=2c1c43
InChIInChI=1S/C18H13NO3/c20-19(21)14-5-2-4-11-12-8-7-10-3-1-6-15-17(10)18(12)16(22-15)9-13(11)14/h2-5,7-9,15-16H,1,6H2
InChIKeyGGGNGDJPAQJASG-UHFFFAOYSA-N
XLogP2.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.36
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene?
The IUPAC name of 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene (CID 174390724) is 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene.
What is the SMILES notation for 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene?
The canonical SMILES for 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene is O=[N+]([O-])c1cccc2c1=CC1OC3CCC=c4ccc=2c1c43.
What is the InChIKey of 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene?
The InChIKey is GGGNGDJPAQJASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-19(21)14-5-2-4-11-12-8-7-10-3-1-6-15-17(10)18(12)16(22-15)9-13(11)14/h2-5,7-9,15-16H,1,6H2.
What are the key properties of 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene?
4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene has a molecular weight of 291.31 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene is sourced from PubChem (CID 174390724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).