(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine

C9H17BN2O2 — CID 88602147

IUPAC(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C9H17BN2O2/c1-8(2)9(3,4)14-10(13-8)7(5-11)6-12/h5-6,11H,12H2,1-4H3/b7-6+,11-5+
InChIKeyPFVCCMOOCGLRPV-YDRCSAEOSA-N
MW196.06 g/mol
LogP1.11
Rot. Bonds2

About (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine

(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine (PubChem CID 88602147) has the molecular formula C9H17BN2O2 and a molecular weight of 196.06 g/mol. Its IUPAC name is (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
PubChem CID88602147
Molecular FormulaC9H17BN2O2
Molecular Weight196.06 g/mol
Exact Mass196.14
IUPAC Name(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C9H17BN2O2/c1-8(2)9(3,4)14-10(13-8)7(5-11)6-12/h5-6,11H,12H2,1-4H3/b7-6+,11-5+
InChIKeyPFVCCMOOCGLRPV-YDRCSAEOSA-N
XLogP1.11
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.06
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
The IUPAC name of (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine (CID 88602147) is (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
The canonical SMILES for (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine is [H]/N=C/C(=C\N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
The InChIKey is PFVCCMOOCGLRPV-YDRCSAEOSA-N. The full InChI is InChI=1S/C9H17BN2O2/c1-8(2)9(3,4)14-10(13-8)7(5-11)6-12/h5-6,11H,12H2,1-4H3/b7-6+,11-5+.
What are the key properties of (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine?
(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine has a molecular weight of 196.06 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine is sourced from PubChem (CID 88602147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).