5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid

C12H16FN3O4 — CID 82937639

IUPAC5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
SMILESCC(CN(C)C)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O4/c1-7(6-15(2)3)14-10-4-8(12(17)18)11(16(19)20)5-9(10)13/h4-5,7,14H,6H2,1-3H3,(H,17,18)
InChIKeyZHYSUCLFUXOXJR-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.79
Rot. Bonds6

About 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid

5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid (PubChem CID 82937639) has the molecular formula C12H16FN3O4 and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
PubChem CID82937639
Molecular FormulaC12H16FN3O4
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
SMILESCC(CN(C)C)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H16FN3O4/c1-7(6-15(2)3)14-10-4-8(12(17)18)11(16(19)20)5-9(10)13/h4-5,7,14H,6H2,1-3H3,(H,17,18)
InChIKeyZHYSUCLFUXOXJR-UHFFFAOYSA-N
XLogP1.79
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.79
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

4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
4-fluoro-5-[methyl(1-methylsulfanylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 115986021
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293425
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
N-butan-2-yl-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236101
4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
CID 114468100
2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid
CID 82945428

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid?
The IUPAC name of 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid (CID 82937639) is 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid is CC(CN(C)C)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid?
The InChIKey is ZHYSUCLFUXOXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-7(6-15(2)3)14-10-4-8(12(17)18)11(16(19)20)5-9(10)13/h4-5,7,14H,6H2,1-3H3,(H,17,18).
What are the key properties of 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid?
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid has a molecular weight of 285.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 82937639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).