N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide

C21H14N6O2 — CID 7929889

IUPACN-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C1/C(=O)c2cccc3cccc1c23
InChIInChI=1S/C21H14N6O2/c28-17(12-27-25-21(24-26-27)14-6-2-1-3-7-14)22-23-19-15-10-4-8-13-9-5-11-16(18(13)15)20(19)29/h1-11H,12H2,(H,22,28)/b23-19+
InChIKeyGEEMMTLQPPWNHZ-FCDQGJHFSA-N
MW382.38 g/mol
LogP2.21
Rot. Bonds4

About N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide

N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 7929889) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID7929889
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC NameN-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C1/C(=O)c2cccc3cccc1c23
InChIInChI=1S/C21H14N6O2/c28-17(12-27-25-21(24-26-27)14-6-2-1-3-7-14)22-23-19-15-10-4-8-13-9-5-11-16(18(13)15)20(19)29/h1-11H,12H2,(H,22,28)/b23-19+
InChIKeyGEEMMTLQPPWNHZ-FCDQGJHFSA-N
XLogP2.21
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide (CID 7929889) is N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide is O=C(Cn1nnc(-c2ccccc2)n1)N/N=C1/C(=O)c2cccc3cccc1c23.
What is the InChIKey of N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is GEEMMTLQPPWNHZ-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H14N6O2/c28-17(12-27-25-21(24-26-27)14-6-2-1-3-7-14)22-23-19-15-10-4-8-13-9-5-11-16(18(13)15)20(19)29/h1-11H,12H2,(H,22,28)/b23-19+.
What are the key properties of N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 382.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]-2-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 7929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).