CID 88918404

C10H10BNO — CID 88918404

IUPAC—
SMILES[B]CCCOc1ccc(C#N)cc1
InChIInChI=1S/C10H10BNO/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7H2
InChIKeyRMIRGUVFQKSWKN-UHFFFAOYSA-N
MW171.01 g/mol
LogP1.91
Rot. Bonds4

About CID 88918404

CID 88918404 (PubChem CID 88918404) has the molecular formula C10H10BNO and a molecular weight of 171.01 g/mol.

Molecular Properties

Compound NameCID 88918404
PubChem CID88918404
Molecular FormulaC10H10BNO
Molecular Weight171.01 g/mol
Exact Mass171.09
IUPAC Name—
SMILES[B]CCCOc1ccc(C#N)cc1
InChIInChI=1S/C10H10BNO/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7H2
InChIKeyRMIRGUVFQKSWKN-UHFFFAOYSA-N
XLogP1.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.01
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 88918404 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-[2-(2-aminoethylamino)ethoxy]benzonitrile
CID 69276381
5-(4-cyanophenoxy)pentanoic acid
CID 18767503

Frequently Asked Questions

What is the IUPAC name of CID 88918404?
The IUPAC name of CID 88918404 (CID 88918404) is not available.
What is the SMILES notation for CID 88918404?
The canonical SMILES for CID 88918404 is [B]CCCOc1ccc(C#N)cc1.
What is the InChIKey of CID 88918404?
The InChIKey is RMIRGUVFQKSWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5H,1,6-7H2.
What are the key properties of CID 88918404?
CID 88918404 has a molecular weight of 171.01 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88918404 is sourced from PubChem (CID 88918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).