N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide

C12H15BrN2O4 — CID 114309493

IUPACN-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCOCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-9-3-2-4-10(11(9)15(17)18)12(16)14-6-8-19-7-5-13/h2-4H,5-8H2,1H3,(H,14,16)
InChIKeyPFRRLYMMJXKFOO-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.04
Rot. Bonds7

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

N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide (PubChem CID 114309493) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
PubChem CID114309493
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCOCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O4/c1-9-3-2-4-10(11(9)15(17)18)12(16)14-6-8-19-7-5-13/h2-4H,5-8H2,1H3,(H,14,16)
InChIKeyPFRRLYMMJXKFOO-UHFFFAOYSA-N
XLogP2.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.04
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-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N-[2-(2-bromoethoxy)ethyl]-2-hydroxy-3-methylbenzamide
CID 114309468
N-[2-(2-fluorophenoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 18113554
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
CID 103819811

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide (CID 114309493) is N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCCOCCBr)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide?
The InChIKey is PFRRLYMMJXKFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-9-3-2-4-10(11(9)15(17)18)12(16)14-6-8-19-7-5-13/h2-4H,5-8H2,1H3,(H,14,16).
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide?
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide has a molecular weight of 331.17 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 114309493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).