dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate

C19H19N4O6+ — CID 10834664

IUPACdimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)c(C(=O)OC)c2n[n+](C)[nH]n12
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/p+1
InChIKeyRYMSFLPAPLYGBX-UHFFFAOYSA-O
MW399.38 g/mol
LogP0.67
Rot. Bonds5

About dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate

dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate (PubChem CID 10834664) has the molecular formula C19H19N4O6+ and a molecular weight of 399.38 g/mol. Its IUPAC name is dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate
PubChem CID10834664
Molecular FormulaC19H19N4O6+
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Namedimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)c(C(=O)OC)c2n[n+](C)[nH]n12
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/p+1
InChIKeyRYMSFLPAPLYGBX-UHFFFAOYSA-O
XLogP0.67
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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
dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
CID 23244264
dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
CID 102366287
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate
CID 135083276
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
methyl 1-[(E)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 54685005
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
methyl 1-[(E)-1,3-dimethoxy-1-oxobut-2-en-2-yl]-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 13442164
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl (E)-3-phenylbut-2-enoate
CID 5354835

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate (CID 10834664) is dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)c(C(=O)OC)c2n[n+](C)[nH]n12.
What is the InChIKey of dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate?
The InChIKey is RYMSFLPAPLYGBX-UHFFFAOYSA-O. 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/p+1.
What are the key properties of dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate?
dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate has a molecular weight of 399.38 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate is sourced from PubChem (CID 10834664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).