N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide

C12H15FN4O4 — CID 62172559

IUPACN-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
SMILESCCCNc1cc(C(=O)NCC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN4O4/c1-2-3-15-9-4-7(12(19)16-6-11(14)18)10(17(20)21)5-8(9)13/h4-5,15H,2-3,6H2,1H3,(H2,14,18)(H,16,19)
InChIKeyQHKWFJZFVMLEMW-UHFFFAOYSA-N
MW298.27 g/mol
LogP0.77
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide

N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide (PubChem CID 62172559) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
PubChem CID62172559
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC NameN-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide
SMILESCCCNc1cc(C(=O)NCC(N)=O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN4O4/c1-2-3-15-9-4-7(12(19)16-6-11(14)18)10(17(20)21)5-8(9)13/h4-5,15H,2-3,6H2,1H3,(H2,14,18)(H,16,19)
InChIKeyQHKWFJZFVMLEMW-UHFFFAOYSA-N
XLogP0.77
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
CID 132819477
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62241216
N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236532
4-fluoro-5-hydrazinyl-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 62242120
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
4-fluoro-5-hydrazinyl-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 106331390
N-(2-amino-2-oxoethyl)-3-chloro-5-nitro-4-(propylamino)benzamide
CID 62172404
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide (CID 62172559) is N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide is CCCNc1cc(C(=O)NCC(N)=O)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide?
The InChIKey is QHKWFJZFVMLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-2-3-15-9-4-7(12(19)16-6-11(14)18)10(17(20)21)5-8(9)13/h4-5,15H,2-3,6H2,1H3,(H2,14,18)(H,16,19).
What are the key properties of N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide?
N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide has a molecular weight of 298.27 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-fluoro-2-nitro-5-(propylamino)benzamide is sourced from PubChem (CID 62172559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).