4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid

C11H13FN2O4 — CID 62375711

IUPAC4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-13(6-2-3-11(15)16)10-7-8(12)4-5-9(10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyKLTNUQLPOIPYFU-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.03
Rot. Bonds6

About 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid

4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid (PubChem CID 62375711) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
PubChem CID62375711
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN2O4/c1-13(6-2-3-11(15)16)10-7-8(12)4-5-9(10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyKLTNUQLPOIPYFU-UHFFFAOYSA-N
XLogP2.03
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 90383171
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 61006784
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid?
The IUPAC name of 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid (CID 62375711) is 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid.
What is the SMILES notation for 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid?
The canonical SMILES for 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid is CN(CCCC(=O)O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid?
The InChIKey is KLTNUQLPOIPYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-13(6-2-3-11(15)16)10-7-8(12)4-5-9(10)14(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid?
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid is sourced from PubChem (CID 62375711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).