3-bromo-N,N-diethyl-4-nitrobenzamide

C11H13BrN2O3 — CID 118246728

IUPAC3-bromo-N,N-diethyl-4-nitrobenzamide
SMILESCCN(CC)C(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-3-13(4-2)11(15)8-5-6-10(14(16)17)9(12)7-8/h5-7H,3-4H2,1-2H3
InChIKeyDVVLXHDIYKHJLW-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.84
Rot. Bonds4

About 3-bromo-N,N-diethyl-4-nitrobenzamide

3-bromo-N,N-diethyl-4-nitrobenzamide (PubChem CID 118246728) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-bromo-N,N-diethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N,N-diethyl-4-nitrobenzamide
PubChem CID118246728
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-bromo-N,N-diethyl-4-nitrobenzamide
SMILESCCN(CC)C(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-3-13(4-2)11(15)8-5-6-10(14(16)17)9(12)7-8/h5-7H,3-4H2,1-2H3
InChIKeyDVVLXHDIYKHJLW-UHFFFAOYSA-N
XLogP2.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
CID 55680906
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
CID 158533600
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 62236416

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-diethyl-4-nitrobenzamide?
The IUPAC name of 3-bromo-N,N-diethyl-4-nitrobenzamide (CID 118246728) is 3-bromo-N,N-diethyl-4-nitrobenzamide.
What is the SMILES notation for 3-bromo-N,N-diethyl-4-nitrobenzamide?
The canonical SMILES for 3-bromo-N,N-diethyl-4-nitrobenzamide is CCN(CC)C(=O)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-bromo-N,N-diethyl-4-nitrobenzamide?
The InChIKey is DVVLXHDIYKHJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-3-13(4-2)11(15)8-5-6-10(14(16)17)9(12)7-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-N,N-diethyl-4-nitrobenzamide?
3-bromo-N,N-diethyl-4-nitrobenzamide has a molecular weight of 301.14 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-diethyl-4-nitrobenzamide is sourced from PubChem (CID 118246728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).