3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide

C10H11BrN2O5 — CID 171860886

IUPAC3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
SMILESNC(=O)c1cc(C(O)C(O)CBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O5/c11-4-8(14)9(15)5-1-6(10(12)16)3-7(2-5)13(17)18/h1-3,8-9,14-15H,4H2,(H2,12,16)
InChIKeyRKGDATBRJZNANA-UHFFFAOYSA-N
MW319.11 g/mol
LogP0.48
Rot. Bonds5

About 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide

3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide (PubChem CID 171860886) has the molecular formula C10H11BrN2O5 and a molecular weight of 319.11 g/mol. Its IUPAC name is 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
PubChem CID171860886
Molecular FormulaC10H11BrN2O5
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
SMILESNC(=O)c1cc(C(O)C(O)CBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O5/c11-4-8(14)9(15)5-1-6(10(12)16)3-7(2-5)13(17)18/h1-3,8-9,14-15H,4H2,(H2,12,16)
InChIKeyRKGDATBRJZNANA-UHFFFAOYSA-N
XLogP0.48
TPSA126.69 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 ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 170830962
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
3,5-dinitrobenzamide;hydrochloride
CID 172864761
benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856826
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
3,5-dinitrobenzamide;triethoxy(propyl)silane
CID 158915248
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide?
The IUPAC name of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide (CID 171860886) is 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide?
The canonical SMILES for 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide is NC(=O)c1cc(C(O)C(O)CBr)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide?
The InChIKey is RKGDATBRJZNANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O5/c11-4-8(14)9(15)5-1-6(10(12)16)3-7(2-5)13(17)18/h1-3,8-9,14-15H,4H2,(H2,12,16).
What are the key properties of 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide?
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide has a molecular weight of 319.11 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide is sourced from PubChem (CID 171860886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).