10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane

C12H9ClN4O5 — CID 143653607

IUPAC10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane
SMILESCC.O=C(O)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C10H3ClN4O5.C2H6/c11-7(16)3-5-8(17)15-2-13-4(10(19)20)6(15)9(18)14(5)1-12-3;1-2/h1-2H,(H,19,20);1-2H3
InChIKeyXNTOHBBPVWFWCN-UHFFFAOYSA-N
MW324.68 g/mol
LogP0.24
Rot. Bonds2

About 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane

10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane (PubChem CID 143653607) has the molecular formula C12H9ClN4O5 and a molecular weight of 324.68 g/mol. Its IUPAC name is 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane.

Molecular Properties

Compound Name10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane
PubChem CID143653607
Molecular FormulaC12H9ClN4O5
Molecular Weight324.68 g/mol
Exact Mass324.03
IUPAC Name10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane
SMILESCC.O=C(O)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12
InChIInChI=1S/C10H3ClN4O5.C2H6/c11-7(16)3-5-8(17)15-2-13-4(10(19)20)6(15)9(18)14(5)1-12-3;1-2/h1-2H,(H,19,20);1-2H3
InChIKeyXNTOHBBPVWFWCN-UHFFFAOYSA-N
XLogP0.24
TPSA123.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane?
The IUPAC name of 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane (CID 143653607) is 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane.
What is the SMILES notation for 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane?
The canonical SMILES for 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane is CC.O=C(O)c1ncn2c(=O)c3c(C(=O)Cl)ncn3c(=O)c12.
What is the InChIKey of 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane?
The InChIKey is XNTOHBBPVWFWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClN4O5.C2H6/c11-7(16)3-5-8(17)15-2-13-4(10(19)20)6(15)9(18)14(5)1-12-3;1-2/h1-2H,(H,19,20);1-2H3.
What are the key properties of 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane?
10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane has a molecular weight of 324.68 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-carbonochloridoyl-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carboxylic acid;ethane is sourced from PubChem (CID 143653607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).