(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid

C9H13BO4 — CID 69237649

IUPAC(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid
SMILESC=C1C(OC)=C(OC)C=CC1B(O)O
InChIInChI=1S/C9H13BO4/c1-6-7(10(11)12)4-5-8(13-2)9(6)14-3/h4-5,7,11-12H,1H2,2-3H3
InChIKeyMYRXBSKLRNLRTQ-UHFFFAOYSA-N
MW196.01 g/mol
LogP0.46
Rot. Bonds3

About (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid

(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 69237649) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol. Its IUPAC name is (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID69237649
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid
SMILESC=C1C(OC)=C(OC)C=CC1B(O)O
InChIInChI=1S/C9H13BO4/c1-6-7(10(11)12)4-5-8(13-2)9(6)14-3/h4-5,7,11-12H,1H2,2-3H3
InChIKeyMYRXBSKLRNLRTQ-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid (CID 69237649) is (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid is C=C1C(OC)=C(OC)C=CC1B(O)O.
What is the InChIKey of (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is MYRXBSKLRNLRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO4/c1-6-7(10(11)12)4-5-8(13-2)9(6)14-3/h4-5,7,11-12H,1H2,2-3H3.
What are the key properties of (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid?
(4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 196.01 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 69237649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).