N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide

C11H14N2O6 — CID 107845705

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
SMILESO=C(NC(CO)(CO)CO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c14-5-11(6-15,7-16)12-10(17)8-3-1-2-4-9(8)13(18)19/h1-4,14-16H,5-7H2,(H,12,17)
InChIKeyKRRRFCHGTLDDSZ-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.96
Rot. Bonds6

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide (PubChem CID 107845705) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
PubChem CID107845705
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide
SMILESO=C(NC(CO)(CO)CO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c14-5-11(6-15,7-16)12-10(17)8-3-1-2-4-9(8)13(18)19/h1-4,14-16H,5-7H2,(H,12,17)
InChIKeyKRRRFCHGTLDDSZ-UHFFFAOYSA-N
XLogP-0.96
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.96
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

N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
[(2-nitrobenzoyl)amino]urea
CID 61061190
N'-tert-butyl-2-nitrobenzohydrazide
CID 15617770
phosphanyl 2-[(2-nitrobenzoyl)amino]acetate
CID 59519000
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-(2-nitrophenyl)acetamide
CID 103602216
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(1-bromo-3-methylpentan-3-yl)-2-nitrobenzamide
CID 106169348

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide (CID 107845705) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide is O=C(NC(CO)(CO)CO)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide?
The InChIKey is KRRRFCHGTLDDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c14-5-11(6-15,7-16)12-10(17)8-3-1-2-4-9(8)13(18)19/h1-4,14-16H,5-7H2,(H,12,17).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide has a molecular weight of 270.24 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 107845705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).