4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine

C13H18BN3O4 — CID 74789362

IUPAC4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
SMILESCC1(C)OB(/C=C/c2nccc([N+](=O)[O-])c2N)OC1(C)C
InChIInChI=1S/C13H18BN3O4/c1-12(2)13(3,4)21-14(20-12)7-5-9-11(15)10(17(18)19)6-8-16-9/h5-8H,15H2,1-4H3/b7-5+
InChIKeyLLTXWFJMJFOIEG-FNORWQNLSA-N
MW291.12 g/mol
LogP2.22
Rot. Bonds3

About 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine

4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine (PubChem CID 74789362) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine.

Molecular Properties

Compound Name4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
PubChem CID74789362
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
SMILESCC1(C)OB(/C=C/c2nccc([N+](=O)[O-])c2N)OC1(C)C
InChIInChI=1S/C13H18BN3O4/c1-12(2)13(3,4)21-14(20-12)7-5-9-11(15)10(17(18)19)6-8-16-9/h5-8H,15H2,1-4H3/b7-5+
InChIKeyLLTXWFJMJFOIEG-FNORWQNLSA-N
XLogP2.22
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789389
2-ethenyl-4-nitropyridin-3-amine
CID 74891834
2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 57416568
3-chloro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74788945
2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
CID 74788972
3-chloro-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 74788940
3-methyl-2-nitro-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74888779
3-(chloromethyl)-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 74789398
2,4-dinitropyridin-3-amine
CID 19034991
2,3-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 57416557
4-nitro-2-phenylpyridin-3-amine
CID 131339480
3-methyl-4-nitropyridine-2-carbaldehyde
CID 118192717

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine?
The IUPAC name of 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine (CID 74789362) is 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine.
What is the SMILES notation for 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine?
The canonical SMILES for 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine is CC1(C)OB(/C=C/c2nccc([N+](=O)[O-])c2N)OC1(C)C.
What is the InChIKey of 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine?
The InChIKey is LLTXWFJMJFOIEG-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18BN3O4/c1-12(2)13(3,4)21-14(20-12)7-5-9-11(15)10(17(18)19)6-8-16-9/h5-8H,15H2,1-4H3/b7-5+.
What are the key properties of 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine?
4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine has a molecular weight of 291.12 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine is sourced from PubChem (CID 74789362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).