5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline

C17H15ClN4O3 — CID 23363137

IUPAC5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline
SMILESCNc1cc(Oc2ccc(Cl)cc2Cn2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O3/c1-19-15-9-14(3-4-16(15)22(23)24)25-17-5-2-13(18)8-12(17)10-21-7-6-20-11-21/h2-9,11,19H,10H2,1H3
InChIKeyATXRHCIJGPQYCX-UHFFFAOYSA-N
MW358.79 g/mol
LogP4.33
Rot. Bonds6

About 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline

5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline (PubChem CID 23363137) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline
PubChem CID23363137
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline
SMILESCNc1cc(Oc2ccc(Cl)cc2Cn2ccnc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O3/c1-19-15-9-14(3-4-16(15)22(23)24)25-17-5-2-13(18)8-12(17)10-21-7-6-20-11-21/h2-9,11,19H,10H2,1H3
InChIKeyATXRHCIJGPQYCX-UHFFFAOYSA-N
XLogP4.33
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55475227
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
4-(5-chloro-2-nitrophenoxy)-N-methylaniline
CID 115471949
5-(4-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70521490
1-[(4-chloro-2-methoxyphenyl)methyl]imidazole
CID 69219836
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
4-(5-chloro-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55156102
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline?
The IUPAC name of 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline (CID 23363137) is 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline?
The canonical SMILES for 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline is CNc1cc(Oc2ccc(Cl)cc2Cn2ccnc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline?
The InChIKey is ATXRHCIJGPQYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-19-15-9-14(3-4-16(15)22(23)24)25-17-5-2-13(18)8-12(17)10-21-7-6-20-11-21/h2-9,11,19H,10H2,1H3.
What are the key properties of 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline?
5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline has a molecular weight of 358.79 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline is sourced from PubChem (CID 23363137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).