[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate

C16H16N8O3 — CID 150170848

IUPAC[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
SMILESCn1nnnc1C(=NOCc1cccc(OC(=O)NN)n1)c1ccccc1
InChIInChI=1S/C16H16N8O3/c1-24-15(20-22-23-24)14(11-6-3-2-4-7-11)21-26-10-12-8-5-9-13(18-12)27-16(25)19-17/h2-9H,10,17H2,1H3,(H,19,25)
InChIKeyFJKBTPBABQLWPC-UHFFFAOYSA-N
MW368.36 g/mol
LogP0.54
Rot. Bonds6

About [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate

[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate (PubChem CID 150170848) has the molecular formula C16H16N8O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate.

Molecular Properties

Compound Name[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
PubChem CID150170848
Molecular FormulaC16H16N8O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
SMILESCn1nnnc1C(=NOCc1cccc(OC(=O)NN)n1)c1ccccc1
InChIInChI=1S/C16H16N8O3/c1-24-15(20-22-23-24)14(11-6-3-2-4-7-11)21-26-10-12-8-5-9-13(18-12)27-16(25)19-17/h2-9H,10,17H2,1H3,(H,19,25)
InChIKeyFJKBTPBABQLWPC-UHFFFAOYSA-N
XLogP0.54
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate?
The IUPAC name of [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate (CID 150170848) is [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate.
What is the SMILES notation for [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate?
The canonical SMILES for [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate is Cn1nnnc1C(=NOCc1cccc(OC(=O)NN)n1)c1ccccc1.
What is the InChIKey of [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate?
The InChIKey is FJKBTPBABQLWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O3/c1-24-15(20-22-23-24)14(11-6-3-2-4-7-11)21-26-10-12-8-5-9-13(18-12)27-16(25)19-17/h2-9H,10,17H2,1H3,(H,19,25).
What are the key properties of [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate?
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate has a molecular weight of 368.36 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate is sourced from PubChem (CID 150170848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).