(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid

C9H13BO2 — CID 167506576

IUPAC(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1C=CC(C2CC2)=CC1
InChIInChI=1S/C9H13BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-5,7,9,11-12H,1-2,6H2
InChIKeyZEASTDNOJJEGFM-UHFFFAOYSA-N
MW164.01 g/mol
LogP1.13
Rot. Bonds2

About (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid

(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 167506576) has the molecular formula C9H13BO2 and a molecular weight of 164.01 g/mol. Its IUPAC name is (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID167506576
Molecular FormulaC9H13BO2
Molecular Weight164.01 g/mol
Exact Mass164.10
IUPAC Name(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESOB(O)C1C=CC(C2CC2)=CC1
InChIInChI=1S/C9H13BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-5,7,9,11-12H,1-2,6H2
InChIKeyZEASTDNOJJEGFM-UHFFFAOYSA-N
XLogP1.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.01
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-5-nitrocyclohexa-1,3-diene
CID 89122231
(4-pentylcyclohexa-2,4-dien-1-yl)boronic acid
CID 134064083
(1S)-4-piperidin-4-ylcyclohexa-2,4-dien-1-amine
CID 89473883
1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
CID 163611370
(4-cyclohexa-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)boronic acid
CID 123394246
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
cyclohexa-2,4-dien-1-ylboronic acid
CID 67679681
1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197854
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
5-ethoxy-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 59015301
4-cyclohexa-1,5-dien-1-ylcyclohexan-1-ol
CID 142618294
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid (CID 167506576) is (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid is OB(O)C1C=CC(C2CC2)=CC1.
What is the InChIKey of (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is ZEASTDNOJJEGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-5,7,9,11-12H,1-2,6H2.
What are the key properties of (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid?
(4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 164.01 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 167506576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).