(3-cyano-4-propoxyphenyl)boronic acid

C10H12BNO3 — CID 53439493

IUPAC(3-cyano-4-propoxyphenyl)boronic acid
SMILESCCCOc1ccc(B(O)O)cc1C#N
InChIInChI=1S/C10H12BNO3/c1-2-5-15-10-4-3-9(11(13)14)6-8(10)7-12/h3-4,6,13-14H,2,5H2,1H3
InChIKeyWJKHGXOUYOBGPF-UHFFFAOYSA-N
MW205.02 g/mol
LogP0.03
Rot. Bonds4

About (3-cyano-4-propoxyphenyl)boronic acid

(3-cyano-4-propoxyphenyl)boronic acid (PubChem CID 53439493) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol. Its IUPAC name is (3-cyano-4-propoxyphenyl)boronic acid.

Molecular Properties

Compound Name(3-cyano-4-propoxyphenyl)boronic acid
PubChem CID53439493
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Name(3-cyano-4-propoxyphenyl)boronic acid
SMILESCCCOc1ccc(B(O)O)cc1C#N
InChIInChI=1S/C10H12BNO3/c1-2-5-15-10-4-3-9(11(13)14)6-8(10)7-12/h3-4,6,13-14H,2,5H2,1H3
InChIKeyWJKHGXOUYOBGPF-UHFFFAOYSA-N
XLogP0.03
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-dioxidoboranyloxy-2-propoxybenzonitrile
CID 86756813
CID 90215939
CID 90215939
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898
3-cyano-N,N-diethyl-4-propoxybenzenesulfonamide
CID 171138583
(4-phenyl-3-propoxyphenyl)boronic acid
CID 91576378
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
N-(3-cyano-4-propoxyphenyl)pyridine-4-carboxamide
CID 141478692
(3-butoxy-4-chlorophenyl)boronic acid
CID 53216433
sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate
CID 69010000
4-chloro-2-pentoxybenzonitrile
CID 63094612

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-propoxyphenyl)boronic acid?
The IUPAC name of (3-cyano-4-propoxyphenyl)boronic acid (CID 53439493) is (3-cyano-4-propoxyphenyl)boronic acid.
What is the SMILES notation for (3-cyano-4-propoxyphenyl)boronic acid?
The canonical SMILES for (3-cyano-4-propoxyphenyl)boronic acid is CCCOc1ccc(B(O)O)cc1C#N.
What is the InChIKey of (3-cyano-4-propoxyphenyl)boronic acid?
The InChIKey is WJKHGXOUYOBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO3/c1-2-5-15-10-4-3-9(11(13)14)6-8(10)7-12/h3-4,6,13-14H,2,5H2,1H3.
What are the key properties of (3-cyano-4-propoxyphenyl)boronic acid?
(3-cyano-4-propoxyphenyl)boronic acid has a molecular weight of 205.02 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-propoxyphenyl)boronic acid is sourced from PubChem (CID 53439493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).