2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid

C11H10N2O4 — CID 114417559

IUPAC2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
SMILESC#CC(C)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H10N2O4/c1-3-7(2)12-10-6-8(13(16)17)4-5-9(10)11(14)15/h1,4-7,12H,2H3,(H,14,15)
InChIKeyAPDATUZYVZVDQM-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.73
Rot. Bonds4

About 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid

2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid (PubChem CID 114417559) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
PubChem CID114417559
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
SMILESC#CC(C)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H10N2O4/c1-3-7(2)12-10-6-8(13(16)17)4-5-9(10)11(14)15/h1,4-7,12H,2H3,(H,14,15)
InChIKeyAPDATUZYVZVDQM-UHFFFAOYSA-N
XLogP1.73
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.73
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

2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106161932
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
2-cyano-4-nitrobenzoic acid
CID 14468708
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
N-but-3-yn-2-yl-4-nitropyridin-2-amine
CID 114418011

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid (CID 114417559) is 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid is C#CC(C)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid?
The InChIKey is APDATUZYVZVDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-3-7(2)12-10-6-8(13(16)17)4-5-9(10)11(14)15/h1,4-7,12H,2H3,(H,14,15).
What are the key properties of 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid?
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid has a molecular weight of 234.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 114417559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).