2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

C14H13N3O3 — CID 46741440

IUPAC2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C14H13N3O3/c1-2-6-16-10(14(19)20)8-9-12(16)15-11-5-3-4-7-17(11)13(9)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKeyPWBOCYZWDNXNMT-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.76
Rot. Bonds3

About 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (PubChem CID 46741440) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
PubChem CID46741440
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
SMILESCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C14H13N3O3/c1-2-6-16-10(14(19)20)8-9-12(16)15-11-5-3-4-7-17(11)13(9)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKeyPWBOCYZWDNXNMT-UHFFFAOYSA-N
XLogP1.76
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The IUPAC name of 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid (CID 46741440) is 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid.
What is the SMILES notation for 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The canonical SMILES for 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is CCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
The InChIKey is PWBOCYZWDNXNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-6-16-10(14(19)20)8-9-12(16)15-11-5-3-4-7-17(11)13(9)18/h3-5,7-8H,2,6H2,1H3,(H,19,20).
What are the key properties of 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid?
2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid has a molecular weight of 271.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid is sourced from PubChem (CID 46741440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).