4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid

C13H15FN2O5 — CID 114468100

IUPAC4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
SMILESC=C(C)COCCNc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c1-8(2)7-21-4-3-15-11-5-9(13(17)18)12(16(19)20)6-10(11)14/h5-6,15H,1,3-4,7H2,2H3,(H,17,18)
InChIKeyKLVIKXWQPDYSEQ-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.44
Rot. Bonds8

About 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid

4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid (PubChem CID 114468100) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
PubChem CID114468100
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
SMILESC=C(C)COCCNc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c1-8(2)7-21-4-3-15-11-5-9(13(17)18)12(16(19)20)6-10(11)14/h5-6,15H,1,3-4,7H2,2H3,(H,17,18)
InChIKeyKLVIKXWQPDYSEQ-UHFFFAOYSA-N
XLogP2.44
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 115698636
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
2-fluoro-4-nitro-5-(3-propoxypropylamino)benzoic acid
CID 104700112
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 114468800
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293425
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid (CID 114468100) is 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid is C=C(C)COCCNc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid?
The InChIKey is KLVIKXWQPDYSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-8(2)7-21-4-3-15-11-5-9(13(17)18)12(16(19)20)6-10(11)14/h5-6,15H,1,3-4,7H2,2H3,(H,17,18).
What are the key properties of 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid?
4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 114468100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).