(3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid

C9H13BO4 — CID 163717596

IUPAC(3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
SMILESC=C1C(B(O)O)=CC(OC)=CC1OC
InChIInChI=1S/C9H13BO4/c1-6-8(10(11)12)4-7(13-2)5-9(6)14-3/h4-5,9,11-12H,1H2,2-3H3
InChIKeyKOSDZRKADVJBPZ-UHFFFAOYSA-N
MW196.01 g/mol
LogP0.04
Rot. Bonds3

About (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid

(3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid (PubChem CID 163717596) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol. Its IUPAC name is (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
PubChem CID163717596
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name(3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid
SMILESC=C1C(B(O)O)=CC(OC)=CC1OC
InChIInChI=1S/C9H13BO4/c1-6-8(10(11)12)4-7(13-2)5-9(6)14-3/h4-5,9,11-12H,1H2,2-3H3
InChIKeyKOSDZRKADVJBPZ-UHFFFAOYSA-N
XLogP0.04
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 50.04
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

3-Fluoro-5-methoxy-carbonyl-phenylboronic acid
CID 129850651
fluorooxy-[(1R)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid
CID 125180199
fluorooxy-[(1S)-4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]borinic acid
CID 125180200
1,5-Dimethoxy-3-methylcyclohexa-1,3-diene
CID 22376291
3,9a-dihydro-2H-1,4-benzodioxepin-6-ylboronic acid
CID 67257838
5,6-Dihydro-1-benzofuran-2-ylboronic acid
CID 68280394
(4,5-Dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid
CID 69237649
3,5-Dimethoxy-1-methylcyclohexa-1,3-diene
CID 70640540
[4-(Cyclohexa-1,5-dien-1-ylmethoxy)-3,6-dimethoxycyclohexa-1,5-dien-1-yl]boronic acid
CID 71201619
(4-Methoxy-carbonylphenyl)-boronic acid
CID 86671821
[4-Ethoxy-3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]boronic acid
CID 87343526
[4-Ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid
CID 87343528

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
The IUPAC name of (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid (CID 163717596) is (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid.
What is the SMILES notation for (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
The canonical SMILES for (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid is C=C1C(B(O)O)=CC(OC)=CC1OC.
What is the InChIKey of (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
The InChIKey is KOSDZRKADVJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO4/c1-6-8(10(11)12)4-7(13-2)5-9(6)14-3/h4-5,9,11-12H,1H2,2-3H3.
What are the key properties of (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid?
(3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid has a molecular weight of 196.01 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-6-methylidenecyclohexa-1,3-dien-1-yl)boronic acid is sourced from PubChem (CID 163717596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).