(2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane

C9H12BN3O3 — CID 142189250

IUPAC(2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane
SMILESCOc1nc(C(C)C)ccc1B(N=O)N=O
InChIInChI=1S/C9H12BN3O3/c1-6(2)8-5-4-7(9(11-8)16-3)10(12-14)13-15/h4-6H,1-3H3
InChIKeyLPDVDRHYPVGNSP-UHFFFAOYSA-N
MW221.02 g/mol
LogP1.44
Rot. Bonds5

About (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane

(2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane (PubChem CID 142189250) has the molecular formula C9H12BN3O3 and a molecular weight of 221.02 g/mol. Its IUPAC name is (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane.

Molecular Properties

Compound Name(2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane
PubChem CID142189250
Molecular FormulaC9H12BN3O3
Molecular Weight221.02 g/mol
Exact Mass221.10
IUPAC Name(2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane
SMILESCOc1nc(C(C)C)ccc1B(N=O)N=O
InChIInChI=1S/C9H12BN3O3/c1-6(2)8-5-4-7(9(11-8)16-3)10(12-14)13-15/h4-6H,1-3H3
InChIKeyLPDVDRHYPVGNSP-UHFFFAOYSA-N
XLogP1.44
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.02
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane?
The IUPAC name of (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane (CID 142189250) is (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane.
What is the SMILES notation for (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane?
The canonical SMILES for (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane is COc1nc(C(C)C)ccc1B(N=O)N=O.
What is the InChIKey of (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane?
The InChIKey is LPDVDRHYPVGNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN3O3/c1-6(2)8-5-4-7(9(11-8)16-3)10(12-14)13-15/h4-6H,1-3H3.
What are the key properties of (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane?
(2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane has a molecular weight of 221.02 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-6-propan-2-yl-3-pyridinyl)-dinitrosoborane is sourced from PubChem (CID 142189250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).