boric acid;4-ethynylaniline

C8H10BNO3 — CID 175384824

IUPACboric acid;4-ethynylaniline
SMILESC#Cc1ccc(N)cc1.OB(O)O
InChIInChI=1S/C8H7N.BH3O3/c1-2-7-3-5-8(9)6-4-7;2-1(3)4/h1,3-6H,9H2;2-4H
InChIKeyBCBYESUNOKSTBO-UHFFFAOYSA-N
MW178.98 g/mol
LogP-0.80
Rot. Bonds

About boric acid;4-ethynylaniline

boric acid;4-ethynylaniline (PubChem CID 175384824) has the molecular formula C8H10BNO3 and a molecular weight of 178.98 g/mol. Its IUPAC name is boric acid;4-ethynylaniline.

Molecular Properties

Compound Nameboric acid;4-ethynylaniline
PubChem CID175384824
Molecular FormulaC8H10BNO3
Molecular Weight178.98 g/mol
Exact Mass179.08
IUPAC Nameboric acid;4-ethynylaniline
SMILESC#Cc1ccc(N)cc1.OB(O)O
InChIInChI=1S/C8H7N.BH3O3/c1-2-7-3-5-8(9)6-4-7;2-1(3)4/h1,3-6H,9H2;2-4H
InChIKeyBCBYESUNOKSTBO-UHFFFAOYSA-N
XLogP-0.80
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.98
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze boric acid;4-ethynylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of boric acid;4-ethynylaniline?
The IUPAC name of boric acid;4-ethynylaniline (CID 175384824) is boric acid;4-ethynylaniline.
What is the SMILES notation for boric acid;4-ethynylaniline?
The canonical SMILES for boric acid;4-ethynylaniline is C#Cc1ccc(N)cc1.OB(O)O.
What is the InChIKey of boric acid;4-ethynylaniline?
The InChIKey is BCBYESUNOKSTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.BH3O3/c1-2-7-3-5-8(9)6-4-7;2-1(3)4/h1,3-6H,9H2;2-4H.
What are the key properties of boric acid;4-ethynylaniline?
boric acid;4-ethynylaniline has a molecular weight of 178.98 g/mol, XLogP of -0.80, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;4-ethynylaniline is sourced from PubChem (CID 175384824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).