2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide

C13H15FN2O4 — CID 103297585

IUPAC2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CCO)C(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C13H15FN2O4/c1-3-4-15(5-6-17)13(18)11-8-10(16(19)20)7-9(2)12(11)14/h3,7-8,17H,1,4-6H2,2H3
InChIKeyKUGWXCMDBMJRKE-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.66
Rot. Bonds6

About 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide

2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide (PubChem CID 103297585) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide
PubChem CID103297585
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CCO)C(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C13H15FN2O4/c1-3-4-15(5-6-17)13(18)11-8-10(16(19)20)7-9(2)12(11)14/h3,7-8,17H,1,4-6H2,2H3
InChIKeyKUGWXCMDBMJRKE-UHFFFAOYSA-N
XLogP1.66
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2,3,4,5-tetrafluoro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115775854
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
4-fluoro-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzamide
CID 115776016
N-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
N-(2-ethoxyethyl)-N-ethyl-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297375
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
CID 115776034
N-(2-ethoxyethyl)-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297483
2,5-difluoro-N-(2-methoxyethyl)-3-nitro-N-prop-2-enylbenzamide
CID 107122408

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide (CID 103297585) is 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide is C=CCN(CCO)C(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide?
The InChIKey is KUGWXCMDBMJRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-3-4-15(5-6-17)13(18)11-8-10(16(19)20)7-9(2)12(11)14/h3,7-8,17H,1,4-6H2,2H3.
What are the key properties of 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide?
2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 103297585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).