N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide

C12H14BrClN2O4 — CID 106307204

IUPACN-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
SMILESO=C(NCCCOCCBr)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrClN2O4/c13-2-5-20-4-1-3-15-12(17)9-6-10(14)8-11(7-9)16(18)19/h6-8H,1-5H2,(H,15,17)
InChIKeyBRNQMZLXZHWJAN-UHFFFAOYSA-N
MW365.61 g/mol
LogP2.78
Rot. Bonds8

About N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide

N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide (PubChem CID 106307204) has the molecular formula C12H14BrClN2O4 and a molecular weight of 365.61 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
PubChem CID106307204
Molecular FormulaC12H14BrClN2O4
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC NameN-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
SMILESO=C(NCCCOCCBr)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrClN2O4/c13-2-5-20-4-1-3-15-12(17)9-6-10(14)8-11(7-9)16(18)19/h6-8H,1-5H2,(H,15,17)
InChIKeyBRNQMZLXZHWJAN-UHFFFAOYSA-N
XLogP2.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.78
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

3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-[3-(2-bromoethoxy)propyl]-4-chlorobenzamide
CID 106307307
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[2-(2-bromoethoxy)ethyl]-4-nitrobenzamide
CID 114309382
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide (CID 106307204) is N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide is O=C(NCCCOCCBr)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide?
The InChIKey is BRNQMZLXZHWJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O4/c13-2-5-20-4-1-3-15-12(17)9-6-10(14)8-11(7-9)16(18)19/h6-8H,1-5H2,(H,15,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide?
N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide has a molecular weight of 365.61 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide is sourced from PubChem (CID 106307204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).