2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide

C10H11BrN2O5 — CID 66177095

IUPAC2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
SMILESO=C(NCC(O)CO)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H11BrN2O5/c11-9-2-1-6(13(17)18)3-8(9)10(16)12-4-7(15)5-14/h1-3,7,14-15H,4-5H2,(H,12,16)
InChIKeyOOOWRVWYJJQYKX-UHFFFAOYSA-N
MW319.11 g/mol
LogP0.44
Rot. Bonds5

About 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide

2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide (PubChem CID 66177095) has the molecular formula C10H11BrN2O5 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
PubChem CID66177095
Molecular FormulaC10H11BrN2O5
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
SMILESO=C(NCC(O)CO)c1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H11BrN2O5/c11-9-2-1-6(13(17)18)3-8(9)10(16)12-4-7(15)5-14/h1-3,7,14-15H,4-5H2,(H,12,16)
InChIKeyOOOWRVWYJJQYKX-UHFFFAOYSA-N
XLogP0.44
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
The IUPAC name of 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide (CID 66177095) is 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
The canonical SMILES for 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide is O=C(NCC(O)CO)c1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
The InChIKey is OOOWRVWYJJQYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O5/c11-9-2-1-6(13(17)18)3-8(9)10(16)12-4-7(15)5-14/h1-3,7,14-15H,4-5H2,(H,12,16).
What are the key properties of 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide?
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide has a molecular weight of 319.11 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide is sourced from PubChem (CID 66177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).