2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline

C15H16N2O4 — CID 62195249

IUPAC2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
SMILESCOc1cccc(COCc2cc([N+](=O)[O-])ccc2N)c1
InChIInChI=1S/C15H16N2O4/c1-20-14-4-2-3-11(7-14)9-21-10-12-8-13(17(18)19)5-6-15(12)16/h2-8H,9-10,16H2,1H3
InChIKeyUTXQUSQBMSYZLP-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.90
Rot. Bonds6

About 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline

2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline (PubChem CID 62195249) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
PubChem CID62195249
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
SMILESCOc1cccc(COCc2cc([N+](=O)[O-])ccc2N)c1
InChIInChI=1S/C15H16N2O4/c1-20-14-4-2-3-11(7-14)9-21-10-12-8-13(17(18)19)5-6-15(12)16/h2-8H,9-10,16H2,1H3
InChIKeyUTXQUSQBMSYZLP-UHFFFAOYSA-N
XLogP2.90
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline?
The IUPAC name of 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline (CID 62195249) is 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline.
What is the SMILES notation for 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline?
The canonical SMILES for 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline is COc1cccc(COCc2cc([N+](=O)[O-])ccc2N)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline?
The InChIKey is UTXQUSQBMSYZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-14-4-2-3-11(7-14)9-21-10-12-8-13(17(18)19)5-6-15(12)16/h2-8H,9-10,16H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline?
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline has a molecular weight of 288.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline is sourced from PubChem (CID 62195249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).