5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid

C10H10FN3O5 — CID 113442894

IUPAC5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESCC(Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C10H10FN3O5/c1-4(9(12)15)13-7-2-5(10(16)17)6(11)3-8(7)14(18)19/h2-4,13H,1H3,(H2,12,15)(H,16,17)
InChIKeyBKSFTKBSLGHCTD-UHFFFAOYSA-N
MW271.20 g/mol
LogP0.72
Rot. Bonds5

About 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid

5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid (PubChem CID 113442894) has the molecular formula C10H10FN3O5 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
PubChem CID113442894
Molecular FormulaC10H10FN3O5
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESCC(Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C10H10FN3O5/c1-4(9(12)15)13-7-2-5(10(16)17)6(11)3-8(7)14(18)19/h2-4,13H,1H3,(H2,12,15)(H,16,17)
InChIKeyBKSFTKBSLGHCTD-UHFFFAOYSA-N
XLogP0.72
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 50.72
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

2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-[(1-amino-1-oxopropan-2-yl)amino]-5-nitropyridine-4-carboxylic acid
CID 114089839
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
CID 104700116
2-fluoro-4-nitro-5-(thiophen-3-ylamino)benzoic acid
CID 104700033
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propanamide
CID 106748995
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid (CID 113442894) is 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid is CC(Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is BKSFTKBSLGHCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O5/c1-4(9(12)15)13-7-2-5(10(16)17)6(11)3-8(7)14(18)19/h2-4,13H,1H3,(H2,12,15)(H,16,17).
What are the key properties of 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid?
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 271.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 113442894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).