3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid

C14H13BrN2O4 — CID 10450702

IUPAC3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid
SMILESO=C(O)CCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C14H13BrN2O4/c15-8-5-7-1-2-9(3-4-11(18)19)17-12(7)10(6-8)16-13(20)14(17)21/h5-6,9H,1-4H2,(H,16,20)(H,18,19)
InChIKeyCWGFCMJYGSFGLV-UHFFFAOYSA-N
MW353.17 g/mol
LogP1.80
Rot. Bonds3

About 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid

3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid (PubChem CID 10450702) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid
PubChem CID10450702
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid
SMILESO=C(O)CCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIInChI=1S/C14H13BrN2O4/c15-8-5-7-1-2-9(3-4-11(18)19)17-12(7)10(6-8)16-13(20)14(17)21/h5-6,9H,1-4H2,(H,16,20)(H,18,19)
InChIKeyCWGFCMJYGSFGLV-UHFFFAOYSA-N
XLogP1.80
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid (CID 10450702) is 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid is O=C(O)CCC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23.
What is the InChIKey of 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid?
The InChIKey is CWGFCMJYGSFGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-8-5-7-1-2-9(3-4-11(18)19)17-12(7)10(6-8)16-13(20)14(17)21/h5-6,9H,1-4H2,(H,16,20)(H,18,19).
What are the key properties of 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid?
3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid has a molecular weight of 353.17 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2,3-dioxo-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-12-yl)propanoic acid is sourced from PubChem (CID 10450702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).