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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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).