3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C17H20BN3O5 — CID 177245524

IUPAC3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cnc(OCc3ccncc3)c([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C17H20BN3O5/c1-16(2)17(3,4)26-18(25-16)13-9-14(21(22)23)15(20-10-13)24-11-12-5-7-19-8-6-12/h5-10H,11H2,1-4H3
InChIKeyLDUCUPANZDJVLK-UHFFFAOYSA-N
MW357.18 g/mol
LogP2.26
Rot. Bonds5

About 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 177245524) has the molecular formula C17H20BN3O5 and a molecular weight of 357.18 g/mol. Its IUPAC name is 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID177245524
Molecular FormulaC17H20BN3O5
Molecular Weight357.18 g/mol
Exact Mass357.15
IUPAC Name3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cnc(OCc3ccncc3)c([N+](=O)[O-])c2)OC1(C)C
InChIInChI=1S/C17H20BN3O5/c1-16(2)17(3,4)26-18(25-16)13-9-14(21(22)23)15(20-10-13)24-11-12-5-7-19-8-6-12/h5-10H,11H2,1-4H3
InChIKeyLDUCUPANZDJVLK-UHFFFAOYSA-N
XLogP2.26
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]hydrazine
CID 75487116
[4-[[3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]phenyl]methanol
CID 153429821
5-chloro-3-nitro-2-(pyridin-3-ylmethoxy)pyridine
CID 135218673
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridine
CID 175653952
2-phenylmethoxy-3-propoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176548481
3-methoxy-2-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140621922
5-bromo-2-[(4-bromophenyl)methoxy]-3-nitropyridine
CID 82831572
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 177245524) is 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cnc(OCc3ccncc3)c([N+](=O)[O-])c2)OC1(C)C.
What is the InChIKey of 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LDUCUPANZDJVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O5/c1-16(2)17(3,4)26-18(25-16)13-9-14(21(22)23)15(20-10-13)24-11-12-5-7-19-8-6-12/h5-10H,11H2,1-4H3.
What are the key properties of 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 357.18 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(pyridin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 177245524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).