2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide

C16H21BrN2O4 — CID 99805228

IUPAC2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(C[C@@H]1CCCCO1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C16H21BrN2O4/c1-2-8-18(11-13-5-3-4-9-23-13)16(20)14-10-12(19(21)22)6-7-15(14)17/h6-7,10,13H,2-5,8-9,11H2,1H3/t13-/m0/s1
InChIKeyITNNBEAOXGNVDW-ZDUSSCGKSA-N
MW385.26 g/mol
LogP3.78
Rot. Bonds6

About 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide

2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide (PubChem CID 99805228) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide.

Molecular Properties

Compound Name2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
PubChem CID99805228
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Name2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide
SMILESCCCN(C[C@@H]1CCCCO1)C(=O)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C16H21BrN2O4/c1-2-8-18(11-13-5-3-4-9-23-13)16(20)14-10-12(19(21)22)6-7-15(14)17/h6-7,10,13H,2-5,8-9,11H2,1H3/t13-/m0/s1
InChIKeyITNNBEAOXGNVDW-ZDUSSCGKSA-N
XLogP3.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
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

2-bromo-N-[1-(4-morpholinylcarbonyl)-2-(3-nitrophenyl)vinyl]benzamide
CID 2245671
(2,6-Dimethylmorpholin-4-yl)-(4-methyl-3-nitrophenyl)methanone
CID 2851315
2-bromo-N-(2-methylprop-2-enyl)-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 117652051
Ethyl 2-[(4-bromo-2-fluorophenyl)methyl-(3-nitrobenzoyl)amino]acetate
CID 139690469
ethyl 2-(4-bromo-2-fluoro-N-(3-nitrobenzoyl)anilino)acetate
CID 139690529
(5-bromo-2-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 167506012
(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
CID 176621596
2-Bromo-N-[4-(morpholin-4-YL)phenyl]-5-nitrobenzamide
CID 5014844
(2,6-Dimethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43215645
(4-Fluoro-3-nitrophenyl)-(2-methylmorpholin-4-yl)methanone
CID 43216613
(2,6-Dimethylmorpholin-4-yl)-(2-fluoro-5-nitrophenyl)methanone
CID 43377399
(2-Fluoro-5-nitrophenyl)-(2-methylmorpholin-4-yl)methanone
CID 43377404

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide?
The IUPAC name of 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide (CID 99805228) is 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide.
What is the SMILES notation for 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide?
The canonical SMILES for 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide is CCCN(C[C@@H]1CCCCO1)C(=O)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide?
The InChIKey is ITNNBEAOXGNVDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-2-8-18(11-13-5-3-4-9-23-13)16(20)14-10-12(19(21)22)6-7-15(14)17/h6-7,10,13H,2-5,8-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide?
2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide has a molecular weight of 385.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitro-N-[[(2S)-oxan-2-yl]methyl]-N-propylbenzamide is sourced from PubChem (CID 99805228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).