CID 90816272

C14H21BNO — CID 90816272

IUPAC—
SMILESC[B]C1CCNC(CC2C=CC=CC2C)C1=O
InChIInChI=1S/C14H21BNO/c1-10-5-3-4-6-11(10)9-13-14(17)12(15-2)7-8-16-13/h3-6,10-13,16H,7-9H2,1-2H3
InChIKeyMXYAFCNSNOUWQS-UHFFFAOYSA-N
MW230.14 g/mol
LogP2.23
Rot. Bonds3

About CID 90816272

CID 90816272 (PubChem CID 90816272) has the molecular formula C14H21BNO and a molecular weight of 230.14 g/mol.

Molecular Properties

Compound NameCID 90816272
PubChem CID90816272
Molecular FormulaC14H21BNO
Molecular Weight230.14 g/mol
Exact Mass230.17
IUPAC Name—
SMILESC[B]C1CCNC(CC2C=CC=CC2C)C1=O
InChIInChI=1S/C14H21BNO/c1-10-5-3-4-6-11(10)9-13-14(17)12(15-2)7-8-16-13/h3-6,10-13,16H,7-9H2,1-2H3
InChIKeyMXYAFCNSNOUWQS-UHFFFAOYSA-N
XLogP2.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 CID 90816272?
The IUPAC name of CID 90816272 (CID 90816272) is not available.
What is the SMILES notation for CID 90816272?
The canonical SMILES for CID 90816272 is C[B]C1CCNC(CC2C=CC=CC2C)C1=O.
What is the InChIKey of CID 90816272?
The InChIKey is MXYAFCNSNOUWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BNO/c1-10-5-3-4-6-11(10)9-13-14(17)12(15-2)7-8-16-13/h3-6,10-13,16H,7-9H2,1-2H3.
What are the key properties of CID 90816272?
CID 90816272 has a molecular weight of 230.14 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90816272 is sourced from PubChem (CID 90816272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).