ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C14H10Cl2N4O5 — CID 3776725

IUPACethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)C2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C12
InChIInChI=1S/C14H10Cl2N4O5/c1-2-25-14(23)9-8-11(20(17-9)18-24)13(22)19(12(8)21)10-6(15)4-3-5-7(10)16/h3-5,8,11H,2H2,1H3
InChIKeyMIMMLTJDLCNOFM-UHFFFAOYSA-N
MW385.16 g/mol
LogP1.77
Rot. Bonds4

About ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3776725) has the molecular formula C14H10Cl2N4O5 and a molecular weight of 385.16 g/mol. Its IUPAC name is ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3776725
Molecular FormulaC14H10Cl2N4O5
Molecular Weight385.16 g/mol
Exact Mass384.00
IUPAC Nameethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)C2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C12
InChIInChI=1S/C14H10Cl2N4O5/c1-2-25-14(23)9-8-11(20(17-9)18-24)13(22)19(12(8)21)10-6(15)4-3-5-7(10)16/h3-5,8,11H,2H2,1H3
InChIKeyMIMMLTJDLCNOFM-UHFFFAOYSA-N
XLogP1.77
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3776725) is ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(N=O)C2C(=O)N(c3c(Cl)cccc3Cl)C(=O)C12.
What is the InChIKey of ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is MIMMLTJDLCNOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O5/c1-2-25-14(23)9-8-11(20(17-9)18-24)13(22)19(12(8)21)10-6(15)4-3-5-7(10)16/h3-5,8,11H,2H2,1H3.
What are the key properties of ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 385.16 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3776725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).