4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide

C15H12Br2N2O4 — CID 52712998

IUPAC4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
SMILESO=C(NCCOc1cccc(Br)c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12Br2N2O4/c16-11-2-1-3-12(9-11)23-7-6-18-15(20)10-4-5-13(17)14(8-10)19(21)22/h1-5,8-9H,6-7H2,(H,18,20)
InChIKeyNVUMWCBXDHNBLJ-UHFFFAOYSA-N
MW444.08 g/mol
LogP3.93
Rot. Bonds6

About 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide

4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide (PubChem CID 52712998) has the molecular formula C15H12Br2N2O4 and a molecular weight of 444.08 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
PubChem CID52712998
Molecular FormulaC15H12Br2N2O4
Molecular Weight444.08 g/mol
Exact Mass441.92
IUPAC Name4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
SMILESO=C(NCCOc1cccc(Br)c1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12Br2N2O4/c16-11-2-1-3-12(9-11)23-7-6-18-15(20)10-4-5-13(17)14(8-10)19(21)22/h1-5,8-9H,6-7H2,(H,18,20)
InChIKeyNVUMWCBXDHNBLJ-UHFFFAOYSA-N
XLogP3.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-3-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 60730880
N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide
CID 60549306
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
CID 60549507
N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
CID 55976141
N-[2-(3-bromophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099639
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
CID 43238430

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide (CID 52712998) is 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide is O=C(NCCOc1cccc(Br)c1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide?
The InChIKey is NVUMWCBXDHNBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O4/c16-11-2-1-3-12(9-11)23-7-6-18-15(20)10-4-5-13(17)14(8-10)19(21)22/h1-5,8-9H,6-7H2,(H,18,20).
What are the key properties of 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide?
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide has a molecular weight of 444.08 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 52712998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).