4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide

C16H15BrN2O4 — CID 51144585

IUPAC4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(C)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN2O4/c1-10(12-5-3-4-6-15(12)23-2)18-16(20)11-7-8-13(17)14(9-11)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyXRCIXHNAUKEHAF-UHFFFAOYSA-N
MW379.21 g/mol
LogP3.86
Rot. Bonds5

About 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide

4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 51144585) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID51144585
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(C)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15BrN2O4/c1-10(12-5-3-4-6-15(12)23-2)18-16(20)11-7-8-13(17)14(9-11)19(21)22/h3-10H,1-2H3,(H,18,20)
InChIKeyXRCIXHNAUKEHAF-UHFFFAOYSA-N
XLogP3.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(2-bromophenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392488
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9150181
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
2-bromo-N-[1-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 103753873
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
CID 9478299
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9263243

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide (CID 51144585) is 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide is COc1ccccc1C(C)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is XRCIXHNAUKEHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-10(12-5-3-4-6-15(12)23-2)18-16(20)11-7-8-13(17)14(9-11)19(21)22/h3-10H,1-2H3,(H,18,20).
What are the key properties of 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide?
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 379.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 51144585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).