N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide

C11H13FN2O5 — CID 61249664

IUPACN-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
SMILESCOC(CNC(=O)c1ccc(F)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C11H13FN2O5/c1-18-10(19-2)6-13-11(15)7-3-4-8(12)9(5-7)14(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)
InChIKeyYSLAMRIOGCUBLG-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.08
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide

N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide (PubChem CID 61249664) has the molecular formula C11H13FN2O5 and a molecular weight of 272.23 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
PubChem CID61249664
Molecular FormulaC11H13FN2O5
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC NameN-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
SMILESCOC(CNC(=O)c1ccc(F)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C11H13FN2O5/c1-18-10(19-2)6-13-11(15)7-3-4-8(12)9(5-7)14(16)17/h3-5,10H,6H2,1-2H3,(H,13,15)
InChIKeyYSLAMRIOGCUBLG-UHFFFAOYSA-N
XLogP1.08
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide (CID 61249664) is N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide is COC(CNC(=O)c1ccc(F)c([N+](=O)[O-])c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide?
The InChIKey is YSLAMRIOGCUBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5/c1-18-10(19-2)6-13-11(15)7-3-4-8(12)9(5-7)14(16)17/h3-5,10H,6H2,1-2H3,(H,13,15).
What are the key properties of N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide?
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide has a molecular weight of 272.23 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 61249664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).