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

C12H15N3O6 — CID 170830962

IUPAC3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
SMILESCC(=O)NCC(O)C(O)c1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6/c1-6(16)14-5-10(17)11(18)7-2-8(12(13)19)4-9(3-7)15(20)21/h2-4,10-11,17-18H,5H2,1H3,(H2,13,19)(H,14,16)
InChIKeyWQSHDMHKJKPQOF-UHFFFAOYSA-N
MW297.27 g/mol
LogP-0.78
Rot. Bonds6

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

3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide (PubChem CID 170830962) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
PubChem CID170830962
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide
SMILESCC(=O)NCC(O)C(O)c1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O6/c1-6(16)14-5-10(17)11(18)7-2-8(12(13)19)4-9(3-7)15(20)21/h2-4,10-11,17-18H,5H2,1H3,(H2,13,19)(H,14,16)
InChIKeyWQSHDMHKJKPQOF-UHFFFAOYSA-N
XLogP-0.78
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856826
N-[2,3-dihydroxy-3-[3-nitro-5-(trifluoromethyl)phenyl]propyl]acetamide
CID 170831023
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
3,5-dinitrobenzamide;hydrochloride
CID 172864761
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
N-[3-(3-carbamothioylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830072
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
N-[2,3-dihydroxy-3-(2-methoxy-5-nitro-3-pyridinyl)propyl]acetamide
CID 170830706
3,5-dinitrobenzamide;triethoxy(propyl)silane
CID 158915248

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide?
The IUPAC name of 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide (CID 170830962) is 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide.
What is the SMILES notation for 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide?
The canonical SMILES for 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide is CC(=O)NCC(O)C(O)c1cc(C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide?
The InChIKey is WQSHDMHKJKPQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-6(16)14-5-10(17)11(18)7-2-8(12(13)19)4-9(3-7)15(20)21/h2-4,10-11,17-18H,5H2,1H3,(H2,13,19)(H,14,16).
What are the key properties of 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide?
3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide has a molecular weight of 297.27 g/mol, XLogP of -0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-1,2-dihydroxypropyl)-5-nitrobenzamide is sourced from PubChem (CID 170830962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).