2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol

C13H17N3O4 — CID 135608138

IUPAC2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
SMILESCOc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17N3O4/c1-20-12-8-10(7-11(13(12)17)16(18)19)9-14-15-5-3-2-4-6-15/h7-9,17H,2-6H2,1H3/b14-9+
InChIKeyIUMKWCIJATYYGU-NTEUORMPSA-N
MW279.30 g/mol
LogP2.13
Rot. Bonds4

About 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol

2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol (PubChem CID 135608138) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
PubChem CID135608138
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
SMILESCOc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17N3O4/c1-20-12-8-10(7-11(13(12)17)16(18)19)9-14-15-5-3-2-4-6-15/h7-9,17H,2-6H2,1H3/b14-9+
InChIKeyIUMKWCIJATYYGU-NTEUORMPSA-N
XLogP2.13
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol?
The IUPAC name of 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol (CID 135608138) is 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol is COc1cc(/C=N/N2CCCCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol?
The InChIKey is IUMKWCIJATYYGU-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12-8-10(7-11(13(12)17)16(18)19)9-14-15-5-3-2-4-6-15/h7-9,17H,2-6H2,1H3/b14-9+.
What are the key properties of 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol?
2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol has a molecular weight of 279.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol is sourced from PubChem (CID 135608138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).