4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H11BO4 — CID 144886658

IUPAC4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C=CC1B(O)O
InChIInChI=1S/C8H11BO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-5,7,12-13H,1H3,(H,10,11)
InChIKeyJDPMTAYBYPBNPU-UHFFFAOYSA-N
MW181.98 g/mol
LogP0.05
Rot. Bonds2

About 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid

4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 144886658) has the molecular formula C8H11BO4 and a molecular weight of 181.98 g/mol. Its IUPAC name is 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID144886658
Molecular FormulaC8H11BO4
Molecular Weight181.98 g/mol
Exact Mass182.08
IUPAC Name4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C=CC1B(O)O
InChIInChI=1S/C8H11BO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-5,7,12-13H,1H3,(H,10,11)
InChIKeyJDPMTAYBYPBNPU-UHFFFAOYSA-N
XLogP0.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.98
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
3-methyl-3H-azepine-6-carboxylic acid
CID 148934868
2,7-dimethyl-2H-azepine-5-carboxylic acid
CID 144975741
[4-[(6-carbamoylimidazo[4,5-c]pyridin-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-yl]boronic acid
CID 174358497
1,2-dimethyl-3a,7a-dihydroindole-5-carboxylic acid
CID 112712567
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy(113C)cyclohexa-1,5-diene-1-carboxylic acid
CID 10751803
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)-2-(methylamino)ethanone;ethane;molecular hydrogen
CID 143594251
2-hydroxy-1-methyl-2H-pyridine-5-carboxylic acid
CID 155153021
3a,7a-dihydro-1,2-benzothiazole-5-carboxylic acid
CID 112712345
3a,7a-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 112712344
2,3,3a,7a-tetrahydro-1H-indazole-5-carboxylic acid
CID 22402956

Frequently Asked Questions

What is the IUPAC name of 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 144886658) is 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1C=C(C(=O)O)C=CC1B(O)O.
What is the InChIKey of 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is JDPMTAYBYPBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-5,7,12-13H,1H3,(H,10,11).
What are the key properties of 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 181.98 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 144886658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).