2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde

C14H21BN2O3 — CID 144667568

IUPAC2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)C1C=C(B2OC(C)(C)C(C)(C)O2)C=CC1N
InChIInChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)9-5-6-11(16)10(7-9)12(17)8-18/h5-8,10-11,17H,16H2,1-4H3/b17-12+
InChIKeyAZSFQQVYGCHRDR-SFQUDFHCSA-N
MW276.14 g/mol
LogP1.28
Rot. Bonds3

About 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde

2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde (PubChem CID 144667568) has the molecular formula C14H21BN2O3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde.

Molecular Properties

Compound Name2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde
PubChem CID144667568
Molecular FormulaC14H21BN2O3
Molecular Weight276.14 g/mol
Exact Mass276.16
IUPAC Name2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde
SMILES[H]/N=C(\C=O)C1C=C(B2OC(C)(C)C(C)(C)O2)C=CC1N
InChIInChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)9-5-6-11(16)10(7-9)12(17)8-18/h5-8,10-11,17H,16H2,1-4H3/b17-12+
InChIKeyAZSFQQVYGCHRDR-SFQUDFHCSA-N
XLogP1.28
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-diazatricyclo[5.3.0.02,10]deca-3,5-diene-8-carbaldehyde
CID 174083976
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4,4a,8a-tetrahydro-1H-quinolin-2-one
CID 123830995
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 75486799
3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
CID 177232086
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 146806017
formamide;(6Z)-6-[(2-methylpropan-2-yl)oxymethylidene]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-imine
CID 145050747
(1R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-ene-1-carbaldehyde
CID 176741842
1-[(E)-2-chloroprop-1-enyl]-2-ethylidene-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 173482359
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
6-[2-ethyl-6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-ol
CID 169131659
2-[5,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102497694
2-propanimidoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143103053

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde?
The IUPAC name of 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde (CID 144667568) is 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde.
What is the SMILES notation for 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde?
The canonical SMILES for 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde is [H]/N=C(\C=O)C1C=C(B2OC(C)(C)C(C)(C)O2)C=CC1N.
What is the InChIKey of 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde?
The InChIKey is AZSFQQVYGCHRDR-SFQUDFHCSA-N. The full InChI is InChI=1S/C14H21BN2O3/c1-13(2)14(3,4)20-15(19-13)9-5-6-11(16)10(7-9)12(17)8-18/h5-8,10-11,17H,16H2,1-4H3/b17-12+.
What are the key properties of 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde?
2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde has a molecular weight of 276.14 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]-2-iminoacetaldehyde is sourced from PubChem (CID 144667568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).