N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide

C11H12F2N2O5 — CID 104857202

IUPACN-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H12F2N2O5/c1-20-9-3-2-7(15(18)19)4-8(9)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17)
InChIKeyQVCDGVGSSXJMHI-UHFFFAOYSA-N
MW290.22 g/mol
LogP0.96
Rot. Bonds6

About N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide

N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide (PubChem CID 104857202) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
PubChem CID104857202
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(F)(F)CO
InChIInChI=1S/C11H12F2N2O5/c1-20-9-3-2-7(15(18)19)4-8(9)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17)
InChIKeyQVCDGVGSSXJMHI-UHFFFAOYSA-N
XLogP0.96
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
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

2-methoxy-5-nitro-N-prop-2-ynylbenzamide
CID 18110111
N-(2-chloroprop-2-enyl)-2-methoxy-5-nitrobenzamide
CID 113238601
2-methoxy-N-[(2-methoxyphenyl)methyl]-5-nitrobenzamide
CID 9270256
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-6-nitrobenzamide
CID 106168769
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
N-[1-(hydroxymethyl)cyclopentyl]-2-methoxy-5-nitrobenzamide
CID 62518781
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide (CID 104857202) is N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide?
The InChIKey is QVCDGVGSSXJMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-20-9-3-2-7(15(18)19)4-8(9)10(17)14-5-11(12,13)6-16/h2-4,16H,5-6H2,1H3,(H,14,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide?
N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide has a molecular weight of 290.22 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-2-methoxy-5-nitrobenzamide is sourced from PubChem (CID 104857202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).