(Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate

C19H18N4O6 — CID 10834663

IUPAC(Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)/c(=C(\[O-])OC)c2n[n+](C)nn12
InChIInChI=1S/C19H18N4O6/c1-22-20-17-15(19(26)29-4)14(11-8-6-5-7-9-11)16(23(17)21-22)12(18(25)28-3)10-13(24)27-2/h5-10H,1-4H3
InChIKeyRYMSFLPAPLYGBX-UHFFFAOYSA-N
MW398.38 g/mol
LogP-1.26
Rot. Bonds5

About (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate

(Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate (PubChem CID 10834663) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate.

Molecular Properties

Compound Name(Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate
PubChem CID10834663
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name(Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)/c(=C(\[O-])OC)c2n[n+](C)nn12
InChIInChI=1S/C19H18N4O6/c1-22-20-17-15(19(26)29-4)14(11-8-6-5-7-9-11)16(23(17)21-22)12(18(25)28-3)10-13(24)27-2/h5-10H,1-4H3
InChIKeyRYMSFLPAPLYGBX-UHFFFAOYSA-N
XLogP-1.26
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate?
The IUPAC name of (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate (CID 10834663) is (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate.
What is the SMILES notation for (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate?
The canonical SMILES for (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate is COC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)/c(=C(\[O-])OC)c2n[n+](C)nn12.
What is the InChIKey of (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate?
The InChIKey is RYMSFLPAPLYGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-22-20-17-15(19(26)29-4)14(11-8-6-5-7-9-11)16(23(17)21-22)12(18(25)28-3)10-13(24)27-2/h5-10H,1-4H3.
What are the key properties of (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate?
(Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate has a molecular weight of 398.38 g/mol, XLogP of -1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[5-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-2-methyl-6-phenylpyrrolo[2,1-e]tetrazol-2-ium-7-ylidene]-methoxymethanolate is sourced from PubChem (CID 10834663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).