[7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate

C14H14ClN3O5 — CID 57069309

IUPAC[7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate
SMILESCCn1nc(OC(=O)Cl)c(=O)c2cc3c(cc21)OC(N(C)C)O3
InChIInChI=1S/C14H14ClN3O5/c1-4-18-8-6-10-9(21-14(22-10)17(2)3)5-7(8)11(19)12(16-18)23-13(15)20/h5-6,14H,4H2,1-3H3
InChIKeyJUWZUTRMJOPNBO-UHFFFAOYSA-N
MW339.74 g/mol
LogP1.77
Rot. Bonds3

About [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate

[7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate (PubChem CID 57069309) has the molecular formula C14H14ClN3O5 and a molecular weight of 339.74 g/mol. Its IUPAC name is [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate.

Molecular Properties

Compound Name[7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate
PubChem CID57069309
Molecular FormulaC14H14ClN3O5
Molecular Weight339.74 g/mol
Exact Mass339.06
IUPAC Name[7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate
SMILESCCn1nc(OC(=O)Cl)c(=O)c2cc3c(cc21)OC(N(C)C)O3
InChIInChI=1S/C14H14ClN3O5/c1-4-18-8-6-10-9(21-14(22-10)17(2)3)5-7(8)11(19)12(16-18)23-13(15)20/h5-6,14H,4H2,1-3H3
InChIKeyJUWZUTRMJOPNBO-UHFFFAOYSA-N
XLogP1.77
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate?
The IUPAC name of [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate (CID 57069309) is [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate.
What is the SMILES notation for [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate?
The canonical SMILES for [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate is CCn1nc(OC(=O)Cl)c(=O)c2cc3c(cc21)OC(N(C)C)O3.
What is the InChIKey of [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate?
The InChIKey is JUWZUTRMJOPNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O5/c1-4-18-8-6-10-9(21-14(22-10)17(2)3)5-7(8)11(19)12(16-18)23-13(15)20/h5-6,14H,4H2,1-3H3.
What are the key properties of [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate?
[7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate has a molecular weight of 339.74 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnolin-3-yl] carbonochloridate is sourced from PubChem (CID 57069309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).