1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine

C14H18N8O2 — CID 5335784

IUPAC1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
SMILESCC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N8O2/c1-10-4-6-20(7-5-10)12-3-2-11(8-13(12)22(23)24)9-16-21-14(15)17-18-19-21/h2-3,8-10H,4-7H2,1H3,(H2,15,17,19)/b16-9+
InChIKeyPXEQUANSDVZCJY-CXUHLZMHSA-N
MW330.35 g/mol
LogP1.28
Rot. Bonds4

About 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine

1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine (PubChem CID 5335784) has the molecular formula C14H18N8O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
PubChem CID5335784
Molecular FormulaC14H18N8O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
SMILESCC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N8O2/c1-10-4-6-20(7-5-10)12-3-2-11(8-13(12)22(23)24)9-16-21-14(15)17-18-19-21/h2-3,8-10H,4-7H2,1H3,(H2,15,17,19)/b16-9+
InChIKeyPXEQUANSDVZCJY-CXUHLZMHSA-N
XLogP1.28
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine (CID 5335784) is 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine is CC1CCN(c2ccc(/C=N/n3nnnc3N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
The InChIKey is PXEQUANSDVZCJY-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N8O2/c1-10-4-6-20(7-5-10)12-3-2-11(8-13(12)22(23)24)9-16-21-14(15)17-18-19-21/h2-3,8-10H,4-7H2,1H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine has a molecular weight of 330.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 5335784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).