(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one

C15H12N4O7 — CID 11314384

IUPAC(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one
SMILESCN1C(=O)C2([N+](=O)[O-])C(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c31)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12N4O7/c1-16-13-10(5-9(17(21)22)6-11(13)18(23)24)12-7-2-3-8(4-7)15(12,14(16)20)19(25)26/h2-3,5-8,12H,4H2,1H3/t7-,8+,12?,15?/m1/s1
InChIKeyJDCPSBPHISJNMQ-VQLVPUDHSA-N
MW360.28 g/mol
LogP1.78
Rot. Bonds3

About (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one

(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one (PubChem CID 11314384) has the molecular formula C15H12N4O7 and a molecular weight of 360.28 g/mol. Its IUPAC name is (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one.

Molecular Properties

Compound Name(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one
PubChem CID11314384
Molecular FormulaC15H12N4O7
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC Name(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one
SMILESCN1C(=O)C2([N+](=O)[O-])C(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c31)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12N4O7/c1-16-13-10(5-9(17(21)22)6-11(13)18(23)24)12-7-2-3-8(4-7)15(12,14(16)20)19(25)26/h2-3,5-8,12H,4H2,1H3/t7-,8+,12?,15?/m1/s1
InChIKeyJDCPSBPHISJNMQ-VQLVPUDHSA-N
XLogP1.78
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one?
The IUPAC name of (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one (CID 11314384) is (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one.
What is the SMILES notation for (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one?
The canonical SMILES for (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one is CN1C(=O)C2([N+](=O)[O-])C(c3cc([N+](=O)[O-])cc([N+](=O)[O-])c31)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one?
The InChIKey is JDCPSBPHISJNMQ-VQLVPUDHSA-N. The full InChI is InChI=1S/C15H12N4O7/c1-16-13-10(5-9(17(21)22)6-11(13)18(23)24)12-7-2-3-8(4-7)15(12,14(16)20)19(25)26/h2-3,5-8,12H,4H2,1H3/t7-,8+,12?,15?/m1/s1.
What are the key properties of (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one?
(1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one has a molecular weight of 360.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-9-methyl-5,7,11-trinitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6,13-tetraen-10-one is sourced from PubChem (CID 11314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).