15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine

C12H6ClN7O3S — CID 12676699

IUPAC15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine
SMILESNc1ncnc2c1S(=O)c1nc3cc([N+](=O)[O-])c(Cl)cc3nc1N2
InChIInChI=1S/C12H6ClN7O3S/c13-4-1-5-6(2-7(4)20(21)22)18-12-11(17-5)19-10-8(24(12)23)9(14)15-3-16-10/h1-3H,(H3,14,15,16,17,19)
InChIKeyOFCSWXSVTLAHOV-UHFFFAOYSA-N
MW363.75 g/mol
LogP1.79
Rot. Bonds1

About 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine

15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine (PubChem CID 12676699) has the molecular formula C12H6ClN7O3S and a molecular weight of 363.75 g/mol. Its IUPAC name is 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine.

Molecular Properties

Compound Name15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine
PubChem CID12676699
Molecular FormulaC12H6ClN7O3S
Molecular Weight363.75 g/mol
Exact Mass362.99
IUPAC Name15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine
SMILESNc1ncnc2c1S(=O)c1nc3cc([N+](=O)[O-])c(Cl)cc3nc1N2
InChIInChI=1S/C12H6ClN7O3S/c13-4-1-5-6(2-7(4)20(21)22)18-12-11(17-5)19-10-8(24(12)23)9(14)15-3-16-10/h1-3H,(H3,14,15,16,17,19)
InChIKeyOFCSWXSVTLAHOV-UHFFFAOYSA-N
XLogP1.79
TPSA149.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine?
The IUPAC name of 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine (CID 12676699) is 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine.
What is the SMILES notation for 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine?
The canonical SMILES for 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine is Nc1ncnc2c1S(=O)c1nc3cc([N+](=O)[O-])c(Cl)cc3nc1N2.
What is the InChIKey of 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine?
The InChIKey is OFCSWXSVTLAHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN7O3S/c13-4-1-5-6(2-7(4)20(21)22)18-12-11(17-5)19-10-8(24(12)23)9(14)15-3-16-10/h1-3H,(H3,14,15,16,17,19).
What are the key properties of 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine?
15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine has a molecular weight of 363.75 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-14-nitro-9-oxo-9lambda4-thia-2,4,6,11,18-pentazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-amine is sourced from PubChem (CID 12676699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).