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

C11H10N2O4 — CID 114417613

IUPAC4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
SMILESC#CC(C)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O4/c1-3-7(2)12-8-4-5-9(11(14)15)10(6-8)13(16)17/h1,4-7,12H,2H3,(H,14,15)
InChIKeyZIHAKCAXXZHQOB-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.73
Rot. Bonds4

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

4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid (PubChem CID 114417613) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
PubChem CID114417613
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
SMILESC#CC(C)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O4/c1-3-7(2)12-8-4-5-9(11(14)15)10(6-8)13(16)17/h1,4-7,12H,2H3,(H,14,15)
InChIKeyZIHAKCAXXZHQOB-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'}

Analyze 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
3-(but-3-yn-2-ylamino)benzoic acid
CID 102823454
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
4-carboxy-3-nitrophenolate
CID 54708016

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid?
The IUPAC name of 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid (CID 114417613) is 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid?
The canonical SMILES for 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid is C#CC(C)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid?
The InChIKey is ZIHAKCAXXZHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-3-7(2)12-8-4-5-9(11(14)15)10(6-8)13(16)17/h1,4-7,12H,2H3,(H,14,15).
What are the key properties of 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid?
4-(but-3-yn-2-ylamino)-2-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 4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 114417613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).