[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate

C12H18BN3O4 — CID 175284855

IUPAC[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnnc1OC(N)=O
InChIInChI=1S/C12H18BN3O4/c1-7-8(6-15-16-9(7)18-10(14)17)13-19-11(2,3)12(4,5)20-13/h6H,1-5H3,(H2,14,17)
InChIKeyVYCBFTCMIJMDRS-UHFFFAOYSA-N
MW279.11 g/mol
LogP0.54
Rot. Bonds2

About [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate

[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate (PubChem CID 175284855) has the molecular formula C12H18BN3O4 and a molecular weight of 279.11 g/mol. Its IUPAC name is [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate.

Molecular Properties

Compound Name[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate
PubChem CID175284855
Molecular FormulaC12H18BN3O4
Molecular Weight279.11 g/mol
Exact Mass279.14
IUPAC Name[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cnnc1OC(N)=O
InChIInChI=1S/C12H18BN3O4/c1-7-8(6-15-16-9(7)18-10(14)17)13-19-11(2,3)12(4,5)20-13/h6H,1-5H3,(H2,14,17)
InChIKeyVYCBFTCMIJMDRS-UHFFFAOYSA-N
XLogP0.54
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl] carbamate
CID 175058223
1-[2-methoxy-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 167733359
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl] carbamate
CID 174995749
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] carbamate
CID 91484895
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
CID 75487166
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
ethyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]benzoate
CID 140963794
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 151401454
N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate?
The IUPAC name of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate (CID 175284855) is [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate.
What is the SMILES notation for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate?
The canonical SMILES for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate is Cc1c(B2OC(C)(C)C(C)(C)O2)cnnc1OC(N)=O.
What is the InChIKey of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate?
The InChIKey is VYCBFTCMIJMDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O4/c1-7-8(6-15-16-9(7)18-10(14)17)13-19-11(2,3)12(4,5)20-13/h6H,1-5H3,(H2,14,17).
What are the key properties of [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate?
[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate has a molecular weight of 279.11 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl] carbamate is sourced from PubChem (CID 175284855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).