5-dioxidoboranyloxy-2-propoxybenzonitrile

C10H10BNO4-2 — CID 86756813

IUPAC5-dioxidoboranyloxy-2-propoxybenzonitrile
SMILESCCCOc1ccc(OB([O-])[O-])cc1C#N
InChIInChI=1S/C10H10BNO4/c1-2-5-15-10-4-3-9(16-11(13)14)6-8(10)7-12/h3-4,6H,2,5H2,1H3/q-2
InChIKeyIFEJGYSDXGEKHB-UHFFFAOYSA-N
MW219.01 g/mol
LogP-0.57
Rot. Bonds5

About 5-dioxidoboranyloxy-2-propoxybenzonitrile

5-dioxidoboranyloxy-2-propoxybenzonitrile (PubChem CID 86756813) has the molecular formula C10H10BNO4-2 and a molecular weight of 219.01 g/mol. Its IUPAC name is 5-dioxidoboranyloxy-2-propoxybenzonitrile.

Molecular Properties

Compound Name5-dioxidoboranyloxy-2-propoxybenzonitrile
PubChem CID86756813
Molecular FormulaC10H10BNO4-2
Molecular Weight219.01 g/mol
Exact Mass219.07
IUPAC Name5-dioxidoboranyloxy-2-propoxybenzonitrile
SMILESCCCOc1ccc(OB([O-])[O-])cc1C#N
InChIInChI=1S/C10H10BNO4/c1-2-5-15-10-4-3-9(16-11(13)14)6-8(10)7-12/h3-4,6H,2,5H2,1H3/q-2
InChIKeyIFEJGYSDXGEKHB-UHFFFAOYSA-N
XLogP-0.57
TPSA88.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.01
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dioxido-(4-propoxyphenoxy)borane
CID 86756777
(3-cyano-4-propoxyphenyl)boronic acid
CID 53439493
3-cyano-N,N-diethyl-4-propoxybenzenesulfonamide
CID 171138583
1-[2-(2,5-dipropoxyphenyl)ethynyl]-4-[2-[4-[2-(2,5-dipropoxyphenyl)ethynyl]-2,5-dipropoxyphenyl]ethynyl]-2,5-dipropoxybenzene
CID 11828930
2-bromo-4-propoxybenzonitrile
CID 104573953
5-fluoro-2-(2-propoxyethoxy)benzonitrile
CID 63684547
tris(3-methyl-4-propoxyphenyl) borate
CID 70231539
dioxido-[4-(2-propoxyethoxy)phenoxy]borane
CID 86756814
5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalene-2-carbonitrile
CID 67848234
2-[2-(ethylamino)ethoxy]-5-methylbenzonitrile
CID 107931973
2-butoxy-4-methylsulfanyloxybenzonitrile
CID 143156501
sodium 5-(3-cyano-4-propoxyphenyl)thiophene-2-carboxylate
CID 69010000

Frequently Asked Questions

What is the IUPAC name of 5-dioxidoboranyloxy-2-propoxybenzonitrile?
The IUPAC name of 5-dioxidoboranyloxy-2-propoxybenzonitrile (CID 86756813) is 5-dioxidoboranyloxy-2-propoxybenzonitrile.
What is the SMILES notation for 5-dioxidoboranyloxy-2-propoxybenzonitrile?
The canonical SMILES for 5-dioxidoboranyloxy-2-propoxybenzonitrile is CCCOc1ccc(OB([O-])[O-])cc1C#N.
What is the InChIKey of 5-dioxidoboranyloxy-2-propoxybenzonitrile?
The InChIKey is IFEJGYSDXGEKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO4/c1-2-5-15-10-4-3-9(16-11(13)14)6-8(10)7-12/h3-4,6H,2,5H2,1H3/q-2.
What are the key properties of 5-dioxidoboranyloxy-2-propoxybenzonitrile?
5-dioxidoboranyloxy-2-propoxybenzonitrile has a molecular weight of 219.01 g/mol, XLogP of -0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dioxidoboranyloxy-2-propoxybenzonitrile is sourced from PubChem (CID 86756813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).