CID 119080553

C16H16BN2 — CID 119080553

IUPAC—
SMILESCc1ccccc1N1[B]N2c3ccccc3C[C@H]2C1
InChIInChI=1S/C16H16BN2/c1-12-6-2-4-8-15(12)18-11-14-10-13-7-3-5-9-16(13)19(14)17-18/h2-9,14H,10-11H2,1H3/t14-/m0/s1
InChIKeyFQQKZMGPYVDJLC-AWEZNQCLSA-N
MW247.13 g/mol
LogP2.78
Rot. Bonds1

About CID 119080553

CID 119080553 (PubChem CID 119080553) has the molecular formula C16H16BN2 and a molecular weight of 247.13 g/mol.

Molecular Properties

Compound NameCID 119080553
PubChem CID119080553
Molecular FormulaC16H16BN2
Molecular Weight247.13 g/mol
Exact Mass247.14
IUPAC Name—
SMILESCc1ccccc1N1[B]N2c3ccccc3C[C@H]2C1
InChIInChI=1S/C16H16BN2/c1-12-6-2-4-8-15(12)18-11-14-10-13-7-3-5-9-16(13)19(14)17-18/h2-9,14H,10-11H2,1H3/t14-/m0/s1
InChIKeyFQQKZMGPYVDJLC-AWEZNQCLSA-N
XLogP2.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 118155644
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CID 102058923
(2R)-1-iodo-2-methyl-2,3-dihydroindole
CID 142057461
4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)cyclohexan-1-one
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CID 135029699
CID 135029699
11,13-dimethyl-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
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(2S)-1,2-dimethyl-3-(2-methylphenyl)imidazolidine
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Frequently Asked Questions

What is the IUPAC name of CID 119080553?
The IUPAC name of CID 119080553 (CID 119080553) is not available.
What is the SMILES notation for CID 119080553?
The canonical SMILES for CID 119080553 is Cc1ccccc1N1[B]N2c3ccccc3C[C@H]2C1.
What is the InChIKey of CID 119080553?
The InChIKey is FQQKZMGPYVDJLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16BN2/c1-12-6-2-4-8-15(12)18-11-14-10-13-7-3-5-9-16(13)19(14)17-18/h2-9,14H,10-11H2,1H3/t14-/m0/s1.
What are the key properties of CID 119080553?
CID 119080553 has a molecular weight of 247.13 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119080553 is sourced from PubChem (CID 119080553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).