2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide

C12H15FN4O4 — CID 107123111

IUPAC2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H15FN4O4/c1-3-15-11(18)6(2)16-12(19)9-7(13)4-5-8(10(9)14)17(20)21/h4-6H,3,14H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyLGLHGXOGFIKGQF-UHFFFAOYSA-N
MW298.27 g/mol
LogP0.57
Rot. Bonds5

About 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide

2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide (PubChem CID 107123111) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
PubChem CID107123111
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H15FN4O4/c1-3-15-11(18)6(2)16-12(19)9-7(13)4-5-8(10(9)14)17(20)21/h4-6H,3,14H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyLGLHGXOGFIKGQF-UHFFFAOYSA-N
XLogP0.57
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
CID 107123362
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2-amino-6-fluoro-3-nitro-N-propan-2-yl-N-propylbenzamide
CID 107122932
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide (CID 107123111) is 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide is CCNC(=O)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide?
The InChIKey is LGLHGXOGFIKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-3-15-11(18)6(2)16-12(19)9-7(13)4-5-8(10(9)14)17(20)21/h4-6H,3,14H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide?
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide has a molecular weight of 298.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide is sourced from PubChem (CID 107123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).