5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline

C15H15ClN2O4 — CID 2855802

IUPAC5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline
SMILESCOc1ccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O4/c1-21-12-3-5-13(6-4-12)22-9-8-17-14-10-11(16)2-7-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyQZMYYCZPWYEOFP-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.75
Rot. Bonds7

About 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline

5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline (PubChem CID 2855802) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline
PubChem CID2855802
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline
SMILESCOc1ccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15ClN2O4/c1-21-12-3-5-13(6-4-12)22-9-8-17-14-10-11(16)2-7-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyQZMYYCZPWYEOFP-UHFFFAOYSA-N
XLogP3.75
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline (CID 2855802) is 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline is COc1ccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline?
The InChIKey is QZMYYCZPWYEOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-21-12-3-5-13(6-4-12)22-9-8-17-14-10-11(16)2-7-15(14)18(19)20/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline?
5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline has a molecular weight of 322.75 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 2855802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).