2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid

C13H17FN2O4 — CID 104699807

IUPAC2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
SMILESCCC(Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H17FN2O4/c1-4-10(7(2)3)15-11-5-8(13(17)18)9(14)6-12(11)16(19)20/h5-7,10,15H,4H2,1-3H3,(H,17,18)
InChIKeyMSAQSJMSIBUOOK-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.28
Rot. Bonds6

About 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid

2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid (PubChem CID 104699807) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
PubChem CID104699807
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
SMILESCCC(Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H17FN2O4/c1-4-10(7(2)3)15-11-5-8(13(17)18)9(14)6-12(11)16(19)20/h5-7,10,15H,4H2,1-3H3,(H,17,18)
InChIKeyMSAQSJMSIBUOOK-UHFFFAOYSA-N
XLogP3.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
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-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid (CID 104699807) is 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid is CCC(Nc1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid?
The InChIKey is MSAQSJMSIBUOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-4-10(7(2)3)15-11-5-8(13(17)18)9(14)6-12(11)16(19)20/h5-7,10,15H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid?
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 104699807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).