N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide

C11H13FN2O5 — CID 66170434

IUPACN-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
SMILESCC(O)(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O5/c1-11(17,6-15)5-13-10(16)7-2-3-8(12)9(4-7)14(18)19/h2-4,15,17H,5-6H2,1H3,(H,13,16)
InChIKeySXYVSSUUNGOFRK-UHFFFAOYSA-N
MW272.23 g/mol
LogP0.21
Rot. Bonds5

About N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide

N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide (PubChem CID 66170434) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
PubChem CID66170434
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
SMILESCC(O)(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13FN2O5/c1-11(17,6-15)5-13-10(16)7-2-3-8(12)9(4-7)14(18)19/h2-4,15,17H,5-6H2,1H3,(H,13,16)
InChIKeySXYVSSUUNGOFRK-UHFFFAOYSA-N
XLogP0.21
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 50.21
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

N-(2,3-dihydroxy-2-methylpropyl)-3-fluoro-4-nitrobenzamide
CID 66168183
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide (CID 66170434) is N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide is CC(O)(CO)CNC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide?
The InChIKey is SXYVSSUUNGOFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-11(17,6-15)5-13-10(16)7-2-3-8(12)9(4-7)14(18)19/h2-4,15,17H,5-6H2,1H3,(H,13,16).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide?
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide has a molecular weight of 272.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 66170434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).