3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide

C12H13FN2O3 — CID 103599089

IUPAC3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)C=Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O3/c1-8(2)14-12(16)6-4-9-3-5-10(13)7-11(9)15(17)18/h3-8H,1-2H3,(H,14,16)
InChIKeySTQVONWLLPSEIR-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.27
Rot. Bonds4

About 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide

3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 103599089) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID103599089
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)C=Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O3/c1-8(2)14-12(16)6-4-9-3-5-10(13)7-11(9)15(17)18/h3-8H,1-2H3,(H,14,16)
InChIKeySTQVONWLLPSEIR-UHFFFAOYSA-N
XLogP2.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[2-[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]ethyl]benzamide
CID 103599047
N-cyclopropyl-3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 71882748
3-(4-fluoro-2-nitrophenyl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
CID 111912205
(E)-3-(4-fluoro-2-nitrophenyl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
CID 111912289
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
(E)-N-(2,5-difluorophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 40650884
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
methyl 2-[(E)-3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]oxy-5-methylbenzoate
CID 86890065
N-[3-[[3-(4-fluoro-2-nitrophenyl)prop-2-enoylamino]methyl]phenyl]cyclobutanecarboxamide
CID 103599010
(E)-N-[(1R)-1-(3-acetamidophenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 37467981
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
(E)-N-[1-(4-ethylphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17327125

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide (CID 103599089) is 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)C=Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is STQVONWLLPSEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-8(2)14-12(16)6-4-9-3-5-10(13)7-11(9)15(17)18/h3-8H,1-2H3,(H,14,16).
What are the key properties of 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide?
3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 252.25 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 103599089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).