2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C13H11N5O3 — CID 19711124

IUPAC2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2NC(=O)c2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C13H11N5O3/c1-2-17-11-9(6-8(7-15-11)18(20)21)13(19)16-10-4-3-5-14-12(10)17/h3-7H,2H2,1H3,(H,16,19)
InChIKeyIONMZUZWLQKNOV-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.11
Rot. Bonds2

About 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 19711124) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID19711124
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncccc2NC(=O)c2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C13H11N5O3/c1-2-17-11-9(6-8(7-15-11)18(20)21)13(19)16-10-4-3-5-14-12(10)17/h3-7H,2H2,1H3,(H,16,19)
InChIKeyIONMZUZWLQKNOV-UHFFFAOYSA-N
XLogP2.11
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 19711124) is 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncccc2NC(=O)c2cc([N+](=O)[O-])cnc21.
What is the InChIKey of 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is IONMZUZWLQKNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-2-17-11-9(6-8(7-15-11)18(20)21)13(19)16-10-4-3-5-14-12(10)17/h3-7H,2H2,1H3,(H,16,19).
What are the key properties of 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 285.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 19711124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).