4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid

C12H11FN2O4 — CID 106222401

IUPAC4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
SMILESC#CCCCNc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O4/c1-2-3-4-5-14-10-6-8(12(16)17)11(15(18)19)7-9(10)13/h1,6-7,14H,3-5H2,(H,16,17)
InChIKeyVONLOVICLNCXPX-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.26
Rot. Bonds6

About 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid

4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid (PubChem CID 106222401) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
PubChem CID106222401
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
SMILESC#CCCCNc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O4/c1-2-3-4-5-14-10-6-8(12(16)17)11(15(18)19)7-9(10)13/h1,6-7,14H,3-5H2,(H,16,17)
InChIKeyVONLOVICLNCXPX-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
CID 114468100
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293425
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
2-fluoro-5-(3-methylsulfonylpropylamino)-4-nitrobenzoic acid
CID 104699848
4-fluoro-N-hexyl-5-(hexylamino)-2-nitrobenzamide
CID 132819477

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid (CID 106222401) is 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid is C#CCCCNc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid?
The InChIKey is VONLOVICLNCXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-2-3-4-5-14-10-6-8(12(16)17)11(15(18)19)7-9(10)13/h1,6-7,14H,3-5H2,(H,16,17).
What are the key properties of 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid?
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid is sourced from PubChem (CID 106222401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).