1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene

C14H12ClNO3 — CID 155527054

IUPAC1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNO3/c15-13-5-1-11(2-6-13)9-19-10-12-3-7-14(8-4-12)16(17)18/h1-8H,9-10H2
InChIKeyQDGMWHJOVZAMDU-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.96
Rot. Bonds5

About 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene

1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene (PubChem CID 155527054) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene
PubChem CID155527054
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(COCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H12ClNO3/c15-13-5-1-11(2-6-13)9-19-10-12-3-7-14(8-4-12)16(17)18/h1-8H,9-10H2
InChIKeyQDGMWHJOVZAMDU-UHFFFAOYSA-N
XLogP3.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.96
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-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene?
The IUPAC name of 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene (CID 155527054) is 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene?
The canonical SMILES for 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(COCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene?
The InChIKey is QDGMWHJOVZAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c15-13-5-1-11(2-6-13)9-19-10-12-3-7-14(8-4-12)16(17)18/h1-8H,9-10H2.
What are the key properties of 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene?
1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene has a molecular weight of 277.71 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methoxymethyl]-4-nitrobenzene is sourced from PubChem (CID 155527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).