N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide

C15H20N2O8 — CID 157477588

IUPACN-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide
SMILESO=C(CC(CO)CO)c1cc(C(=O)NC(CO)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O8/c18-5-9(6-19)1-14(22)10-2-11(4-13(3-10)17(24)25)15(23)16-12(7-20)8-21/h2-4,9,12,18-21H,1,5-8H2,(H,16,23)
InChIKeyBVTWERDPJMFTPT-UHFFFAOYSA-N
MW356.33 g/mol
LogP-1.15
Rot. Bonds10

About N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide

N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide (PubChem CID 157477588) has the molecular formula C15H20N2O8 and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide
PubChem CID157477588
Molecular FormulaC15H20N2O8
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide
SMILESO=C(CC(CO)CO)c1cc(C(=O)NC(CO)CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O8/c18-5-9(6-19)1-14(22)10-2-11(4-13(3-10)17(24)25)15(23)16-12(7-20)8-21/h2-4,9,12,18-21H,1,5-8H2,(H,16,23)
InChIKeyBVTWERDPJMFTPT-UHFFFAOYSA-N
XLogP-1.15
TPSA170.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 5-1.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-3,5-dinitrobenzamide
CID 139248399
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
3-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
3-N-[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]-1-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-5-nitrobenzene-1,3-dicarboxamide
CID 15965449
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide (CID 157477588) is N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide is O=C(CC(CO)CO)c1cc(C(=O)NC(CO)CO)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide?
The InChIKey is BVTWERDPJMFTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O8/c18-5-9(6-19)1-14(22)10-2-11(4-13(3-10)17(24)25)15(23)16-12(7-20)8-21/h2-4,9,12,18-21H,1,5-8H2,(H,16,23).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide?
N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide has a molecular weight of 356.33 g/mol, XLogP of -1.15, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-[4-hydroxy-3-(hydroxymethyl)butanoyl]-5-nitrobenzamide is sourced from PubChem (CID 157477588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).