2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide

C12H15FN2O4 — CID 103297655

IUPAC2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NOCC(C)C)c1F
InChIInChI=1S/C12H15FN2O4/c1-7(2)6-19-14-12(16)10-5-9(15(17)18)4-8(3)11(10)13/h4-5,7H,6H2,1-3H3,(H,14,16)
InChIKeyKKJACLUYURRMSX-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.36
Rot. Bonds5

About 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide

2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide (PubChem CID 103297655) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
PubChem CID103297655
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NOCC(C)C)c1F
InChIInChI=1S/C12H15FN2O4/c1-7(2)6-19-14-12(16)10-5-9(15(17)18)4-8(3)11(10)13/h4-5,7H,6H2,1-3H3,(H,14,16)
InChIKeyKKJACLUYURRMSX-UHFFFAOYSA-N
XLogP2.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-2-oxoethoxy)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297660
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297766
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
N-(1-aminobutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297737

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide (CID 103297655) is 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NOCC(C)C)c1F.
What is the InChIKey of 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide?
The InChIKey is KKJACLUYURRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7(2)6-19-14-12(16)10-5-9(15(17)18)4-8(3)11(10)13/h4-5,7H,6H2,1-3H3,(H,14,16).
What are the key properties of 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide?
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide is sourced from PubChem (CID 103297655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).