(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate

C19H15N5O5 — CID 14970911

IUPAC(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate
SMILESCn1c[n+](/N=C(\[O-])c2ccc3cc(C(=O)ON4C(=O)CCC4=O)ccc3c2)cn1
InChIInChI=1S/C19H15N5O5/c1-22-11-23(10-20-22)21-18(27)14-4-2-13-9-15(5-3-12(13)8-14)19(28)29-24-16(25)6-7-17(24)26/h2-5,8-11H,6-7H2,1H3
InChIKeyWLVRDGWAWSWDJE-UHFFFAOYSA-N
MW393.36 g/mol
LogP-0.35
Rot. Bonds4

About (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate

(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate (PubChem CID 14970911) has the molecular formula C19H15N5O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate.

Molecular Properties

Compound Name(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate
PubChem CID14970911
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Name(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate
SMILESCn1c[n+](/N=C(\[O-])c2ccc3cc(C(=O)ON4C(=O)CCC4=O)ccc3c2)cn1
InChIInChI=1S/C19H15N5O5/c1-22-11-23(10-20-22)21-18(27)14-4-2-13-9-15(5-3-12(13)8-14)19(28)29-24-16(25)6-7-17(24)26/h2-5,8-11H,6-7H2,1H3
InChIKeyWLVRDGWAWSWDJE-UHFFFAOYSA-N
XLogP-0.35
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate?
The IUPAC name of (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate (CID 14970911) is (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate.
What is the SMILES notation for (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate?
The canonical SMILES for (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate is Cn1c[n+](/N=C(\[O-])c2ccc3cc(C(=O)ON4C(=O)CCC4=O)ccc3c2)cn1.
What is the InChIKey of (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate?
The InChIKey is WLVRDGWAWSWDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5/c1-22-11-23(10-20-22)21-18(27)14-4-2-13-9-15(5-3-12(13)8-14)19(28)29-24-16(25)6-7-17(24)26/h2-5,8-11H,6-7H2,1H3.
What are the key properties of (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate?
(2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate has a molecular weight of 393.36 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)naphthalene-2-carboximidate is sourced from PubChem (CID 14970911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).