(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate

C19H17N7O4 — CID 10993203

IUPAC(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate
SMILESCOC(=O)C(/N=N/C=C(/[O-])OC)=N\c1nn(-c2ccccc2)n[n+]1-c1ccccc1
InChIInChI=1S/C19H17N7O4/c1-29-16(27)13-20-22-17(18(28)30-2)21-19-23-26(15-11-7-4-8-12-15)24-25(19)14-9-5-3-6-10-14/h3-13H,1-2H3
InChIKeyXRANCVJEYHOIMF-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.00
Rot. Bonds5

About (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate

(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate (PubChem CID 10993203) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate.

Molecular Properties

Compound Name(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate
PubChem CID10993203
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate
SMILESCOC(=O)C(/N=N/C=C(/[O-])OC)=N\c1nn(-c2ccccc2)n[n+]1-c1ccccc1
InChIInChI=1S/C19H17N7O4/c1-29-16(27)13-20-22-17(18(28)30-2)21-19-23-26(15-11-7-4-8-12-15)24-25(19)14-9-5-3-6-10-14/h3-13H,1-2H3
InChIKeyXRANCVJEYHOIMF-UHFFFAOYSA-N
XLogP1.00
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
CID 11801450
5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
CID 11013369
N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide
CID 74031936
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
CID 155933291
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
N-hydroxy-5-methyl-2-phenyltriazole-4-carboxamide
CID 135968921
5-methyl-2-phenyltriazole-4-carbohydrazide
CID 2774345
ethane;methanol;bis(2-phenylbenzotriazole)
CID 162119776
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
3-methoxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)naphthalene-2-carboxamide
CID 1345807

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate?
The IUPAC name of (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate (CID 10993203) is (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate.
What is the SMILES notation for (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate?
The canonical SMILES for (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate is COC(=O)C(/N=N/C=C(/[O-])OC)=N\c1nn(-c2ccccc2)n[n+]1-c1ccccc1.
What is the InChIKey of (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate?
The InChIKey is XRANCVJEYHOIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-29-16(27)13-20-22-17(18(28)30-2)21-19-23-26(15-11-7-4-8-12-15)24-25(19)14-9-5-3-6-10-14/h3-13H,1-2H3.
What are the key properties of (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate?
(Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate has a molecular weight of 407.39 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(E)-N-(1,3-diphenyltetrazol-1-ium-5-yl)-C-methoxycarbonylcarbonimidoyl]diazenyl]-1-methoxyethenolate is sourced from PubChem (CID 10993203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).