1-nitro-4-(phenylmethoxymethyl)benzene

C14H13NO3 — CID 11311081

IUPAC1-nitro-4-(phenylmethoxymethyl)benzene
SMILESO=[N+]([O-])c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H13NO3/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyAMTBSZVYYWWVSM-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.31
Rot. Bonds5

About 1-nitro-4-(phenylmethoxymethyl)benzene

1-nitro-4-(phenylmethoxymethyl)benzene (PubChem CID 11311081) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-nitro-4-(phenylmethoxymethyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(phenylmethoxymethyl)benzene
PubChem CID11311081
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-nitro-4-(phenylmethoxymethyl)benzene
SMILESO=[N+]([O-])c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H13NO3/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyAMTBSZVYYWWVSM-UHFFFAOYSA-N
XLogP3.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-nitro-4-(phenylmethoxymethyl)benzene?
The IUPAC name of 1-nitro-4-(phenylmethoxymethyl)benzene (CID 11311081) is 1-nitro-4-(phenylmethoxymethyl)benzene.
What is the SMILES notation for 1-nitro-4-(phenylmethoxymethyl)benzene?
The canonical SMILES for 1-nitro-4-(phenylmethoxymethyl)benzene is O=[N+]([O-])c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-(phenylmethoxymethyl)benzene?
The InChIKey is AMTBSZVYYWWVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 1-nitro-4-(phenylmethoxymethyl)benzene?
1-nitro-4-(phenylmethoxymethyl)benzene has a molecular weight of 243.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(phenylmethoxymethyl)benzene is sourced from PubChem (CID 11311081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).