N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide

C11H13BrN2O4 — CID 114309382

IUPACN-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
SMILESO=C(NCCOCCBr)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13BrN2O4/c12-5-7-18-8-6-13-11(15)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2,(H,13,15)
InChIKeyMUEPZZZLHGOCPK-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.74
Rot. Bonds7

About N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide

N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide (PubChem CID 114309382) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
PubChem CID114309382
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
SMILESO=C(NCCOCCBr)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13BrN2O4/c12-5-7-18-8-6-13-11(15)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2,(H,13,15)
InChIKeyMUEPZZZLHGOCPK-UHFFFAOYSA-N
XLogP1.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.74
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
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
N-[3-(2-chloroethoxy)propyl]-4-nitrobenzamide
CID 114171314
N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
CID 106307204
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
CID 23358530
CID 23358530
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
N-[3-(2-bromoethoxy)propyl]-4-hydroxybenzamide
CID 106307533
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide (CID 114309382) is N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide is O=C(NCCOCCBr)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide?
The InChIKey is MUEPZZZLHGOCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-5-7-18-8-6-13-11(15)9-1-3-10(4-2-9)14(16)17/h1-4H,5-8H2,(H,13,15).
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide?
N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide has a molecular weight of 317.14 g/mol, XLogP of 1.74, 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]-4-nitrobenzamide is sourced from PubChem (CID 114309382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).