3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline

C15H15ClN2O4 — CID 3024306

IUPAC3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline
SMILESCOc1c(N(C)C)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4/c1-17(2)12-8-9-13(18(19)20)15(14(12)21-3)22-11-6-4-10(16)5-7-11/h4-9H,1-3H3
InChIKeySAXSJUKXNJYCBO-UHFFFAOYSA-N
MW322.75 g/mol
LogP4.12
Rot. Bonds5

About 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline

3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline (PubChem CID 3024306) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline
PubChem CID3024306
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline
SMILESCOc1c(N(C)C)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O4/c1-17(2)12-8-9-13(18(19)20)15(14(12)21-3)22-11-6-4-10(16)5-7-11/h4-9H,1-3H3
InChIKeySAXSJUKXNJYCBO-UHFFFAOYSA-N
XLogP4.12
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline?
The IUPAC name of 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline (CID 3024306) is 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline.
What is the SMILES notation for 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline?
The canonical SMILES for 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline is COc1c(N(C)C)ccc([N+](=O)[O-])c1Oc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline?
The InChIKey is SAXSJUKXNJYCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-17(2)12-8-9-13(18(19)20)15(14(12)21-3)22-11-6-4-10(16)5-7-11/h4-9H,1-3H3.
What are the key properties of 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline?
3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline has a molecular weight of 322.75 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-2-methoxy-N,N-dimethyl-4-nitroaniline is sourced from PubChem (CID 3024306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).