7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one

C17H17N3O3 — CID 23250344

IUPAC7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one
SMILESO=c1c2c(nc3ccc([N+](=O)[O-])cn13)C1CC3CC(C1)CC2C3
InChIInChI=1S/C17H17N3O3/c21-17-15-11-4-9-3-10(5-11)7-12(6-9)16(15)18-14-2-1-13(20(22)23)8-19(14)17/h1-2,8-12H,3-7H2
InChIKeyLESBZJJYWXDPRR-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.99
Rot. Bonds1

About 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one

7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one (PubChem CID 23250344) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one
PubChem CID23250344
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one
SMILESO=c1c2c(nc3ccc([N+](=O)[O-])cn13)C1CC3CC(C1)CC2C3
InChIInChI=1S/C17H17N3O3/c21-17-15-11-4-9-3-10(5-11)7-12(6-9)16(15)18-14-2-1-13(20(22)23)8-19(14)17/h1-2,8-12H,3-7H2
InChIKeyLESBZJJYWXDPRR-UHFFFAOYSA-N
XLogP2.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.99
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 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one?
The IUPAC name of 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one (CID 23250344) is 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one.
What is the SMILES notation for 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one?
The canonical SMILES for 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one is O=c1c2c(nc3ccc([N+](=O)[O-])cn13)C1CC3CC(C1)CC2C3.
What is the InChIKey of 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one?
The InChIKey is LESBZJJYWXDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17-15-11-4-9-3-10(5-11)7-12(6-9)16(15)18-14-2-1-13(20(22)23)8-19(14)17/h1-2,8-12H,3-7H2.
What are the key properties of 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one?
7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one has a molecular weight of 311.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3,9-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-2(11),3,5,7-tetraen-10-one is sourced from PubChem (CID 23250344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).