ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate

C15H13ClN3O3+ — CID 91043431

IUPACethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate
SMILESCCOC(=O)C1=[N+]2C3Cc4cc(Cl)ccc4NC(=O)C(=N1)C32
InChIInChI=1S/C15H12ClN3O3/c1-2-22-15(21)13-18-11-12-10(19(12)13)6-7-5-8(16)3-4-9(7)17-14(11)20/h3-5,10,12H,2,6H2,1H3/p+1
InChIKeyOZKPOCDXISNHGX-UHFFFAOYSA-O
MW318.74 g/mol
LogP1.01
Rot. Bonds2

About ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate

ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate (PubChem CID 91043431) has the molecular formula C15H13ClN3O3+ and a molecular weight of 318.74 g/mol. Its IUPAC name is ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate.

Molecular Properties

Compound Nameethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate
PubChem CID91043431
Molecular FormulaC15H13ClN3O3+
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Nameethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate
SMILESCCOC(=O)C1=[N+]2C3Cc4cc(Cl)ccc4NC(=O)C(=N1)C32
InChIInChI=1S/C15H12ClN3O3/c1-2-22-15(21)13-18-11-12-10(19(12)13)6-7-5-8(16)3-4-9(7)17-14(11)20/h3-5,10,12H,2,6H2,1H3/p+1
InChIKeyOZKPOCDXISNHGX-UHFFFAOYSA-O
XLogP1.01
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate?
The IUPAC name of ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate (CID 91043431) is ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate.
What is the SMILES notation for ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate?
The canonical SMILES for ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate is CCOC(=O)C1=[N+]2C3Cc4cc(Cl)ccc4NC(=O)C(=N1)C32.
What is the InChIKey of ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate?
The InChIKey is OZKPOCDXISNHGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12ClN3O3/c1-2-22-15(21)13-18-11-12-10(19(12)13)6-7-5-8(16)3-4-9(7)17-14(11)20/h3-5,10,12H,2,6H2,1H3/p+1.
What are the key properties of ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate?
ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate has a molecular weight of 318.74 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-chloro-9-oxo-7,10-diaza-5-azoniatetracyclo[9.4.0.03,5.04,8]pentadeca-1(11),5,7,12,14-pentaene-6-carboxylate is sourced from PubChem (CID 91043431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).