2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol

C14H20N2O5 — CID 119106767

IUPAC2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol
SMILESCOc1cc(CNCC2CCCOC2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C14H20N2O5/c1-20-14-5-11(12(16(18)19)6-13(14)17)8-15-7-10-3-2-4-21-9-10/h5-6,10,15,17H,2-4,7-9H2,1H3
InChIKeyPAEAAIWZDQOFAF-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.83
Rot. Bonds6

About 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol

2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol (PubChem CID 119106767) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol
PubChem CID119106767
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol
SMILESCOc1cc(CNCC2CCCOC2)c([N+](=O)[O-])cc1O
InChIInChI=1S/C14H20N2O5/c1-20-14-5-11(12(16(18)19)6-13(14)17)8-15-7-10-3-2-4-21-9-10/h5-6,10,15,17H,2-4,7-9H2,1H3
InChIKeyPAEAAIWZDQOFAF-UHFFFAOYSA-N
XLogP1.83
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol?
The IUPAC name of 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol (CID 119106767) is 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol is COc1cc(CNCC2CCCOC2)c([N+](=O)[O-])cc1O.
What is the InChIKey of 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol?
The InChIKey is PAEAAIWZDQOFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-14-5-11(12(16(18)19)6-13(14)17)8-15-7-10-3-2-4-21-9-10/h5-6,10,15,17H,2-4,7-9H2,1H3.
What are the key properties of 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol?
2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol has a molecular weight of 296.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-4-[(oxan-3-ylmethylamino)methyl]phenol is sourced from PubChem (CID 119106767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).