N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane

C16H16ClN3O6 — CID 158874069

IUPACN-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
SMILESC.O=C(NCCOc1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O6.CH4/c16-13-3-1-2-4-14(13)25-6-5-17-15(20)10-7-11(18(21)22)9-12(8-10)19(23)24;/h1-4,7-9H,5-6H2,(H,17,20);1H4
InChIKeyJCFFFLAUSILEFW-UHFFFAOYSA-N
MW381.77 g/mol
LogP3.60
Rot. Bonds7

About N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane

N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane (PubChem CID 158874069) has the molecular formula C16H16ClN3O6 and a molecular weight of 381.77 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
PubChem CID158874069
Molecular FormulaC16H16ClN3O6
Molecular Weight381.77 g/mol
Exact Mass381.07
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane
SMILESC.O=C(NCCOc1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12ClN3O6.CH4/c16-13-3-1-2-4-14(13)25-6-5-17-15(20)10-7-11(18(21)22)9-12(8-10)19(23)24;/h1-4,7-9H,5-6H2,(H,17,20);1H4
InChIKeyJCFFFLAUSILEFW-UHFFFAOYSA-N
XLogP3.60
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-N,3-N-bis[2-(2-chlorophenoxy)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 3710842
3,4-dichloro-N-[2-(2-chlorophenoxy)ethyl]benzamide
CID 113099351
N-[2-(2-chlorophenoxy)ethyl]-4-fluorobenzamide
CID 99711043
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153
N-[2-(2-chlorophenoxy)ethyl]-5-methylfuran-3-carboxamide
CID 3150911
3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
ethyl 3-[3-(2-fluorophenoxy)propylcarbamoyl]-5-nitrobenzoate
CID 24517769
N-[2-(2-chlorophenoxy)ethyl]-6-methoxynaphthalene-2-carboxamide
CID 5302938
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[2-(2-chlorophenoxy)ethyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 6459476

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane (CID 158874069) is N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane is C.O=C(NCCOc1ccccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane?
The InChIKey is JCFFFLAUSILEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O6.CH4/c16-13-3-1-2-4-14(13)25-6-5-17-15(20)10-7-11(18(21)22)9-12(8-10)19(23)24;/h1-4,7-9H,5-6H2,(H,17,20);1H4.
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane?
N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane has a molecular weight of 381.77 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-3,5-dinitrobenzamide;methane is sourced from PubChem (CID 158874069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).