5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene

C17H15N3O3 — CID 18378706

IUPAC5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
SMILESCOc1ccc2c(n1)c(CC[N+](=O)[O-])c1n2Cc2ccccc2-1
InChIInChI=1S/C17H15N3O3/c1-23-15-7-6-14-16(18-15)13(8-9-20(21)22)17-12-5-3-2-4-11(12)10-19(14)17/h2-7H,8-10H2,1H3
InChIKeyWZTJRGSLWRCYDA-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.89
Rot. Bonds4

About 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene

5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene (PubChem CID 18378706) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene.

Molecular Properties

Compound Name5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
PubChem CID18378706
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene
SMILESCOc1ccc2c(n1)c(CC[N+](=O)[O-])c1n2Cc2ccccc2-1
InChIInChI=1S/C17H15N3O3/c1-23-15-7-6-14-16(18-15)13(8-9-20(21)22)17-12-5-3-2-4-11(12)10-19(14)17/h2-7H,8-10H2,1H3
InChIKeyWZTJRGSLWRCYDA-UHFFFAOYSA-N
XLogP2.89
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
The IUPAC name of 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene (CID 18378706) is 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene.
What is the SMILES notation for 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
The canonical SMILES for 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene is COc1ccc2c(n1)c(CC[N+](=O)[O-])c1n2Cc2ccccc2-1.
What is the InChIKey of 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
The InChIKey is WZTJRGSLWRCYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-15-7-6-14-16(18-15)13(8-9-20(21)22)17-12-5-3-2-4-11(12)10-19(14)17/h2-7H,8-10H2,1H3.
What are the key properties of 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene?
5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene has a molecular weight of 309.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-8-(2-nitroethyl)-1,6-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,10,12,14-heptaene is sourced from PubChem (CID 18378706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).