N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide

C12H14FN3O4 — CID 61041847

IUPACN-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)N(C)C
InChIInChI=1S/C12H14FN3O4/c1-7(12(18)15(2)3)14-11(17)9-6-8(16(19)20)4-5-10(9)13/h4-7H,1-3H3,(H,14,17)
InChIKeyAQDHUJBEKCYWTD-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.94
Rot. Bonds4

About N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide

N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide (PubChem CID 61041847) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
PubChem CID61041847
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC NameN-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)N(C)C
InChIInChI=1S/C12H14FN3O4/c1-7(12(18)15(2)3)14-11(17)9-6-8(16(19)20)4-5-10(9)13/h4-7H,1-3H3,(H,14,17)
InChIKeyAQDHUJBEKCYWTD-UHFFFAOYSA-N
XLogP0.94
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 50.94
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

(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
2-fluoro-N-(4-hydroxypentan-2-yl)-5-nitrobenzamide
CID 113376183
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 61137775
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
CID 103108322
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-nitrobenzamide
CID 115666714

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide (CID 61041847) is N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide is CC(NC(=O)c1cc([N+](=O)[O-])ccc1F)C(=O)N(C)C.
What is the InChIKey of N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide?
The InChIKey is AQDHUJBEKCYWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c1-7(12(18)15(2)3)14-11(17)9-6-8(16(19)20)4-5-10(9)13/h4-7H,1-3H3,(H,14,17).
What are the key properties of N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide?
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide has a molecular weight of 283.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 61041847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).