(13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate

C11H7ClN3O2P — CID 58365087

IUPAC(13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate
SMILESO=COc1cc2c3c(Cl)ccnc3n(P)c2cn1
InChIInChI=1S/C11H7ClN3O2P/c12-7-1-2-13-11-10(7)6-3-9(17-5-16)14-4-8(6)15(11)18/h1-5H,18H2
InChIKeyKVVFFYHXPMZHNO-UHFFFAOYSA-N
MW279.62 g/mol
LogP2.41
Rot. Bonds2

About (13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate

(13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate (PubChem CID 58365087) 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-hexaen-4-yl) formate.

Molecular Properties

Compound Name(13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate
PubChem CID58365087
Molecular FormulaC11H7ClN3O2P
Molecular Weight279.62 g/mol
Exact Mass279.00
IUPAC Name(13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate
SMILESO=COc1cc2c3c(Cl)ccnc3n(P)c2cn1
InChIInChI=1S/C11H7ClN3O2P/c12-7-1-2-13-11-10(7)6-3-9(17-5-16)14-4-8(6)15(11)18/h1-5H,18H2
InChIKeyKVVFFYHXPMZHNO-UHFFFAOYSA-N
XLogP2.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-hexaen-4-yl) formate with MolForge

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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-hexaen-4-yl) formate?
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-hexaen-4-yl) formate (CID 58365087) is (13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate.
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-hexaen-4-yl) formate?
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-hexaen-4-yl) formate is O=COc1cc2c3c(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-hexaen-4-yl) formate?
The InChIKey is KVVFFYHXPMZHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN3O2P/c12-7-1-2-13-11-10(7)6-3-9(17-5-16)14-4-8(6)15(11)18/h1-5H,18H2.
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-hexaen-4-yl) formate?
(13-chloro-8-phosphanyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-4-yl) formate has a molecular weight of 279.62 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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-hexaen-4-yl) formate is sourced from PubChem (CID 58365087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).