5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid

C12H14FN3O5 — CID 104699822

IUPAC5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
SMILESCCNC(=O)CN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O5/c1-3-14-11(17)6-15(2)9-4-7(12(18)19)8(13)5-10(9)16(20)21/h4-5H,3,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyAHRGPUHVRKNRCG-UHFFFAOYSA-N
MW299.26 g/mol
LogP1.00
Rot. Bonds6

About 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid

5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid (PubChem CID 104699822) has the molecular formula C12H14FN3O5 and a molecular weight of 299.26 g/mol. Its IUPAC name is 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
PubChem CID104699822
Molecular FormulaC12H14FN3O5
Molecular Weight299.26 g/mol
Exact Mass299.09
IUPAC Name5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
SMILESCCNC(=O)CN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O5/c1-3-14-11(17)6-15(2)9-4-7(12(18)19)8(13)5-10(9)16(20)21/h4-5H,3,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyAHRGPUHVRKNRCG-UHFFFAOYSA-N
XLogP1.00
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
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

2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid (CID 104699822) is 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid is CCNC(=O)CN(C)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is AHRGPUHVRKNRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O5/c1-3-14-11(17)6-15(2)9-4-7(12(18)19)8(13)5-10(9)16(20)21/h4-5H,3,6H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid?
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 299.26 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104699822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).