(2-nitro-1-phenylmethoxyethoxy)methylbenzene

C16H17NO4 — CID 24976300

IUPAC(2-nitro-1-phenylmethoxyethoxy)methylbenzene
SMILESO=[N+]([O-])CC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17NO4/c18-17(19)11-16(20-12-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyRUBZCQWLHFKPHD-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.02
Rot. Bonds8

About (2-nitro-1-phenylmethoxyethoxy)methylbenzene

(2-nitro-1-phenylmethoxyethoxy)methylbenzene (PubChem CID 24976300) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2-nitro-1-phenylmethoxyethoxy)methylbenzene.

Molecular Properties

Compound Name(2-nitro-1-phenylmethoxyethoxy)methylbenzene
PubChem CID24976300
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(2-nitro-1-phenylmethoxyethoxy)methylbenzene
SMILESO=[N+]([O-])CC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17NO4/c18-17(19)11-16(20-12-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyRUBZCQWLHFKPHD-UHFFFAOYSA-N
XLogP3.02
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-nitro-1-phenylmethoxyethoxy)methylbenzene?
The IUPAC name of (2-nitro-1-phenylmethoxyethoxy)methylbenzene (CID 24976300) is (2-nitro-1-phenylmethoxyethoxy)methylbenzene.
What is the SMILES notation for (2-nitro-1-phenylmethoxyethoxy)methylbenzene?
The canonical SMILES for (2-nitro-1-phenylmethoxyethoxy)methylbenzene is O=[N+]([O-])CC(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2-nitro-1-phenylmethoxyethoxy)methylbenzene?
The InChIKey is RUBZCQWLHFKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-17(19)11-16(20-12-14-7-3-1-4-8-14)21-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2.
What are the key properties of (2-nitro-1-phenylmethoxyethoxy)methylbenzene?
(2-nitro-1-phenylmethoxyethoxy)methylbenzene has a molecular weight of 287.31 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylmethoxyethoxy)methylbenzene is sourced from PubChem (CID 24976300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).