2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid

C12H15FN2O4 — CID 62374033

IUPAC2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)CC(Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-7(2)5-10(12(16)17)14-9-6-8(13)3-4-11(9)15(18)19/h3-4,6-7,10,14H,5H2,1-2H3,(H,16,17)
InChIKeyJXWDPGUNHGESON-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.65
Rot. Bonds6

About 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid

2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid (PubChem CID 62374033) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
PubChem CID62374033
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
SMILESCC(C)CC(Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15FN2O4/c1-7(2)5-10(12(16)17)14-9-6-8(13)3-4-11(9)15(18)19/h3-4,6-7,10,14H,5H2,1-2H3,(H,16,17)
InChIKeyJXWDPGUNHGESON-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.65
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'}

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Related Compounds

2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
(2R)-2-(2-fluoro-5-methyl-4-nitroanilino)-4-methylpentanoic acid
CID 122049280
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(2-chloro-4-nitroanilino)-4-methylpentanoic acid
CID 55133626
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentanoic acid
CID 63749513
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
(2S)-4-methyl-2-[(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]pentanoic acid
CID 120964539

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid?
The IUPAC name of 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid (CID 62374033) is 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid?
The canonical SMILES for 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid is CC(C)CC(Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid?
The InChIKey is JXWDPGUNHGESON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-7(2)5-10(12(16)17)14-9-6-8(13)3-4-11(9)15(18)19/h3-4,6-7,10,14H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid?
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid is sourced from PubChem (CID 62374033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).