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

C18H29BN2O4 — CID 145050747

IUPACformamide;(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
SMILESNC=O.[H]/N=C1\C=CC=C(B2OC(C)(C)C(C)(C)O2)\C1=C\OC(C)(C)C
InChIInChI=1S/C17H26BNO3.CH3NO/c1-15(2,3)20-11-12-13(9-8-10-14(12)19)18-21-16(4,5)17(6,7)22-18;2-1-3/h8-11,19H,1-7H3;1H,(H2,2,3)/b12-11-,19-14+;
InChIKeyCDIGQOTUXGGJIN-IZWMISQKSA-N
MW348.25 g/mol
LogP2.93
Rot. Bonds2

About 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

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 (PubChem CID 145050747) has the molecular formula C18H29BN2O4 and a molecular weight of 348.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformamide;(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
PubChem CID145050747
Molecular FormulaC18H29BN2O4
Molecular Weight348.25 g/mol
Exact Mass348.22
IUPAC Nameformamide;(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
SMILESNC=O.[H]/N=C1\C=CC=C(B2OC(C)(C)C(C)(C)O2)\C1=C\OC(C)(C)C
InChIInChI=1S/C17H26BNO3.CH3NO/c1-15(2,3)20-11-12-13(9-8-10-14(12)19)18-21-16(4,5)17(6,7)22-18;2-1-3/h8-11,19H,1-7H3;1H,(H2,2,3)/b12-11-,19-14+;
InChIKeyCDIGQOTUXGGJIN-IZWMISQKSA-N
XLogP2.93
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817
1-N,2-N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-3,5-diene-1,2-diimine
CID 145386788
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
N-[(2-methylpropan-2-yl)oxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 87628838
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
[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 145365369
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
CID 170798915
[2-imino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyridinyl] acetate
CID 68639948
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 124636438
5-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 71669477
(6Z)-6-[(ethylideneamino)methylidene]cyclohexa-2,4-dien-1-imine
CID 145330530
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC=O.[H]/N=C1\C=CC=C(B2OC(C)(C)C(C)(C)O2)\C1=C\OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CDIGQOTUXGGJIN-IZWMISQKSA-N. The full InChI is InChI=1S/C17H26BNO3.CH3NO/c1-15(2,3)20-11-12-13(9-8-10-14(12)19)18-21-16(4,5)17(6,7)22-18;2-1-3/h8-11,19H,1-7H3;1H,(H2,2,3)/b12-11-,19-14+;.
What are the key properties of 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?
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 has a molecular weight of 348.25 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145050747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).