4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid

C12H11FN2O4 — CID 113477603

IUPAC4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
SMILESC#CCC(C)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O4/c1-3-4-7(2)14-10-5-8(12(16)17)11(15(18)19)6-9(10)13/h1,5-7,14H,4H2,2H3,(H,16,17)
InChIKeyKMQZUSIXKWJDFF-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.26
Rot. Bonds5

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

4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid (PubChem CID 113477603) 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-yn-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
PubChem CID113477603
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
SMILESC#CCC(C)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O4/c1-3-4-7(2)14-10-5-8(12(16)17)11(15(18)19)6-9(10)13/h1,5-7,14H,4H2,2H3,(H,16,17)
InChIKeyKMQZUSIXKWJDFF-UHFFFAOYSA-N
XLogP2.26
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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': '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

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CID 83177095
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
4-methyl-2-nitro-N-pent-4-yn-2-ylaniline
CID 115671795
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
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2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
4-fluoro-2-nitro-5-(2,2,3,3-tetrafluoropropylamino)benzoic acid
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4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
N-butan-2-yl-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236101
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid (CID 113477603) is 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid is C#CCC(C)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid?
The InChIKey is KMQZUSIXKWJDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-3-4-7(2)14-10-5-8(12(16)17)11(15(18)19)6-9(10)13/h1,5-7,14H,4H2,2H3,(H,16,17).
What are the key properties of 4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid?
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid has a molecular weight of 266.23 g/mol, XLogP of 2.26, 5 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-yn-2-ylamino)benzoic acid is sourced from PubChem (CID 113477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).