5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid

C13H18BNO6 — CID 146936545

IUPAC5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(C)OB(C2CC=C(C(=O)O)C=C2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H18BNO6/c1-12(2)13(3,4)21-14(20-12)9-6-5-8(11(16)17)7-10(9)15(18)19/h5,7,9H,6H2,1-4H3,(H,16,17)
InChIKeyAGAOOZGCPFVEDV-UHFFFAOYSA-N
MW295.10 g/mol
LogP2.02
Rot. Bonds3

About 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid

5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 146936545) has the molecular formula C13H18BNO6 and a molecular weight of 295.10 g/mol. Its IUPAC name is 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID146936545
Molecular FormulaC13H18BNO6
Molecular Weight295.10 g/mol
Exact Mass295.12
IUPAC Name5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(C)OB(C2CC=C(C(=O)O)C=C2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C13H18BNO6/c1-12(2)13(3,4)21-14(20-12)9-6-5-8(11(16)17)7-10(9)15(18)19/h5,7,9H,6H2,1-4H3,(H,16,17)
InChIKeyAGAOOZGCPFVEDV-UHFFFAOYSA-N
XLogP2.02
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
CID 169150951
3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 144923559
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 123182386
4-fluoro-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 75486347
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 175940537
2-(2-cyclopropylidenecyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11275753
3,3-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]piperazin-2-one
CID 139021336
2-(6-fluoro-2,3,5,6-tetrahydro-1-benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70665284
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
CID 46739031

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid (CID 146936545) is 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid is CC1(C)OB(C2CC=C(C(=O)O)C=C2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AGAOOZGCPFVEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO6/c1-12(2)13(3,4)21-14(20-12)9-6-5-8(11(16)17)7-10(9)15(18)19/h5,7,9H,6H2,1-4H3,(H,16,17).
What are the key properties of 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid?
5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 295.10 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 146936545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).