(3-cyano-4-propan-2-yloxyphenoxy)boronic acid

C10H12BNO4 — CID 142790559

IUPAC(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
SMILESCC(C)Oc1ccc(OB(O)O)cc1C#N
InChIInChI=1S/C10H12BNO4/c1-7(2)15-10-4-3-9(16-11(13)14)5-8(10)6-12/h3-5,7,13-14H,1-2H3
InChIKeyMVANMNVIECHTTM-UHFFFAOYSA-N
MW221.02 g/mol
LogP0.69
Rot. Bonds4

About (3-cyano-4-propan-2-yloxyphenoxy)boronic acid

(3-cyano-4-propan-2-yloxyphenoxy)boronic acid (PubChem CID 142790559) has the molecular formula C10H12BNO4 and a molecular weight of 221.02 g/mol. Its IUPAC name is (3-cyano-4-propan-2-yloxyphenoxy)boronic acid.

Molecular Properties

Compound Name(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
PubChem CID142790559
Molecular FormulaC10H12BNO4
Molecular Weight221.02 g/mol
Exact Mass221.09
IUPAC Name(3-cyano-4-propan-2-yloxyphenoxy)boronic acid
SMILESCC(C)Oc1ccc(OB(O)O)cc1C#N
InChIInChI=1S/C10H12BNO4/c1-7(2)15-10-4-3-9(16-11(13)14)5-8(10)6-12/h3-5,7,13-14H,1-2H3
InChIKeyMVANMNVIECHTTM-UHFFFAOYSA-N
XLogP0.69
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-cyano-4-propan-2-yloxyphenoxy)boronic 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

[4-cyano-3-(propan-2-ylamino)phenoxy]boronic acid
CID 142717957
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
[4-cyano-3-(2-propan-2-yloxyethylamino)phenoxy]boronic acid
CID 142717959
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
5-(disulfanyl)-2-propan-2-yloxybenzonitrile
CID 123603788
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
5-(4-chlorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684056
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
5-(5-bromothiophen-2-yl)-2-propan-2-yloxybenzonitrile
CID 58367148
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-propan-2-yloxyphenoxy)boronic acid?
The IUPAC name of (3-cyano-4-propan-2-yloxyphenoxy)boronic acid (CID 142790559) is (3-cyano-4-propan-2-yloxyphenoxy)boronic acid.
What is the SMILES notation for (3-cyano-4-propan-2-yloxyphenoxy)boronic acid?
The canonical SMILES for (3-cyano-4-propan-2-yloxyphenoxy)boronic acid is CC(C)Oc1ccc(OB(O)O)cc1C#N.
What is the InChIKey of (3-cyano-4-propan-2-yloxyphenoxy)boronic acid?
The InChIKey is MVANMNVIECHTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO4/c1-7(2)15-10-4-3-9(16-11(13)14)5-8(10)6-12/h3-5,7,13-14H,1-2H3.
What are the key properties of (3-cyano-4-propan-2-yloxyphenoxy)boronic acid?
(3-cyano-4-propan-2-yloxyphenoxy)boronic acid has a molecular weight of 221.02 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-propan-2-yloxyphenoxy)boronic acid is sourced from PubChem (CID 142790559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).