CID 88901759

C12H11BN2O — CID 88901759

IUPAC—
SMILES[B]c1ccc(OCC#N)c(C(C)CC#N)c1
InChIInChI=1S/C12H11BN2O/c1-9(4-5-14)11-8-10(13)2-3-12(11)16-7-6-15/h2-3,8-9H,4,7H2,1H3
InChIKeyYBVYGTQKQFTOED-UHFFFAOYSA-N
MW210.04 g/mol
LogP1.40
Rot. Bonds4

About CID 88901759

CID 88901759 (PubChem CID 88901759) has the molecular formula C12H11BN2O and a molecular weight of 210.04 g/mol.

Molecular Properties

Compound NameCID 88901759
PubChem CID88901759
Molecular FormulaC12H11BN2O
Molecular Weight210.04 g/mol
Exact Mass210.10
IUPAC Name—
SMILES[B]c1ccc(OCC#N)c(C(C)CC#N)c1
InChIInChI=1S/C12H11BN2O/c1-9(4-5-14)11-8-10(13)2-3-12(11)16-7-6-15/h2-3,8-9H,4,7H2,1H3
InChIKeyYBVYGTQKQFTOED-UHFFFAOYSA-N
XLogP1.40
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
2-[2-[1-(ethylamino)ethyl]-4-methylphenoxy]acetonitrile
CID 60887297
3-(3-ethoxy-4-methoxyphenyl)butanenitrile
CID 135293000
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile
CID 62073205
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
3-(2,4-dichlorophenyl)butanenitrile;ethane
CID 145081047
2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
CID 63326461
2-[2-(2-aminopropyl)-4-chlorophenoxy]acetonitrile
CID 60907852
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945

Frequently Asked Questions

What is the IUPAC name of CID 88901759?
The IUPAC name of CID 88901759 (CID 88901759) is not available.
What is the SMILES notation for CID 88901759?
The canonical SMILES for CID 88901759 is [B]c1ccc(OCC#N)c(C(C)CC#N)c1.
What is the InChIKey of CID 88901759?
The InChIKey is YBVYGTQKQFTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O/c1-9(4-5-14)11-8-10(13)2-3-12(11)16-7-6-15/h2-3,8-9H,4,7H2,1H3.
What are the key properties of CID 88901759?
CID 88901759 has a molecular weight of 210.04 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88901759 is sourced from PubChem (CID 88901759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).