N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide

C12H15ClN2O4 — CID 114297542

IUPACN-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCOCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-9-2-3-10(8-11(9)15(17)18)12(16)14-5-7-19-6-4-13/h2-3,8H,4-7H2,1H3,(H,14,16)
InChIKeyOHEKWZNHCZMTON-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.89
Rot. Bonds7

About N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide

N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 114297542) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID114297542
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCOCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-9-2-3-10(8-11(9)15(17)18)12(16)14-5-7-19-6-4-13/h2-3,8H,4-7H2,1H3,(H,14,16)
InChIKeyOHEKWZNHCZMTON-UHFFFAOYSA-N
XLogP1.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
propan-2-yl 3-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 51256415

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide (CID 114297542) is N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCOCCCl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is OHEKWZNHCZMTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-9-2-3-10(8-11(9)15(17)18)12(16)14-5-7-19-6-4-13/h2-3,8H,4-7H2,1H3,(H,14,16).
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide?
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 286.72 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 114297542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).