13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid

C11H7ClN3O2P — CID 90227681

IUPAC13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid
SMILESO=C(O)c1cc2c3c(Cl)ccnc3n(P)c2cn1
InChIInChI=1S/C11H7ClN3O2P/c12-6-1-2-13-10-9(6)5-3-7(11(16)17)14-4-8(5)15(10)18/h1-4H,18H2,(H,16,17)
InChIKeyMQSJVJVNKHRIIW-UHFFFAOYSA-N
MW279.62 g/mol
LogP2.57
Rot. Bonds1

About 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid

13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid (PubChem CID 90227681) has the molecular formula C11H7ClN3O2P and a molecular weight of 279.62 g/mol. Its IUPAC name is 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid
PubChem CID90227681
Molecular FormulaC11H7ClN3O2P
Molecular Weight279.62 g/mol
Exact Mass279.00
IUPAC Name13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid
SMILESO=C(O)c1cc2c3c(Cl)ccnc3n(P)c2cn1
InChIInChI=1S/C11H7ClN3O2P/c12-6-1-2-13-10-9(6)5-3-7(11(16)17)14-4-8(5)15(10)18/h1-4H,18H2,(H,16,17)
InChIKeyMQSJVJVNKHRIIW-UHFFFAOYSA-N
XLogP2.57
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid?
The IUPAC name of 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid (CID 90227681) is 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid.
What is the SMILES notation for 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid?
The canonical SMILES for 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid is O=C(O)c1cc2c3c(Cl)ccnc3n(P)c2cn1.
What is the InChIKey of 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid?
The InChIKey is MQSJVJVNKHRIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN3O2P/c12-6-1-2-13-10-9(6)5-3-7(11(16)17)14-4-8(5)15(10)18/h1-4H,18H2,(H,16,17).
What are the key properties of 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid?
13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid has a molecular weight of 279.62 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-4-carboxylic acid is sourced from PubChem (CID 90227681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).