2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol

C13H18N2O4 — CID 116987626

IUPAC2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
SMILESCOc1cc(CC2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H18N2O4/c1-19-12-8-10(6-9-2-4-14-5-3-9)7-11(13(12)16)15(17)18/h7-9,14,16H,2-6H2,1H3
InChIKeyUVNXWWHUSLTJEM-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.85
Rot. Bonds4

About 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol

2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol (PubChem CID 116987626) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
PubChem CID116987626
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
SMILESCOc1cc(CC2CCNCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H18N2O4/c1-19-12-8-10(6-9-2-4-14-5-3-9)7-11(13(12)16)15(17)18/h7-9,14,16H,2-6H2,1H3
InChIKeyUVNXWWHUSLTJEM-UHFFFAOYSA-N
XLogP1.85
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
CID 112720332
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
2,3-dimethoxy-5-(piperidin-4-ylmethyl)benzaldehyde
CID 117413198
4-[(1S)-1-amino-2-cyclopropylethyl]-2-methoxy-6-nitrophenol
CID 171227667
2-methoxy-6-(piperidin-4-ylmethyl)phenol
CID 117316216
2-methoxy-6-nitro-4-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171279403
2-methoxy-6-nitro-4-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171292025
4-[(4-cyclopropyl-3-methoxyphenyl)methyl]piperidine
CID 117366089

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol?
The IUPAC name of 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol (CID 116987626) is 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol is COc1cc(CC2CCNCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol?
The InChIKey is UVNXWWHUSLTJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-12-8-10(6-9-2-4-14-5-3-9)7-11(13(12)16)15(17)18/h7-9,14,16H,2-6H2,1H3.
What are the key properties of 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol?
2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol has a molecular weight of 266.30 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol is sourced from PubChem (CID 116987626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).