CID 88919790

C16H12BN3O — CID 88919790

IUPAC—
SMILES[B]N(C)c1ccc(-c2cc(N=O)c3ccccc3n2)cc1
InChIInChI=1S/C16H12BN3O/c1-20(17)12-8-6-11(7-9-12)15-10-16(19-21)13-4-2-3-5-14(13)18-15/h2-10H,1H3
InChIKeyCYHUQCZEPIJJLC-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.82
Rot. Bonds3

About CID 88919790

CID 88919790 (PubChem CID 88919790) has the molecular formula C16H12BN3O and a molecular weight of 273.10 g/mol.

Molecular Properties

Compound NameCID 88919790
PubChem CID88919790
Molecular FormulaC16H12BN3O
Molecular Weight273.10 g/mol
Exact Mass273.11
IUPAC Name—
SMILES[B]N(C)c1ccc(-c2cc(N=O)c3ccccc3n2)cc1
InChIInChI=1S/C16H12BN3O/c1-20(17)12-8-6-11(7-9-12)15-10-16(19-21)13-4-2-3-5-14(13)18-15/h2-10H,1H3
InChIKeyCYHUQCZEPIJJLC-UHFFFAOYSA-N
XLogP3.82
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(4-nitroquinolin-2-yl)aniline
CID 58362715
2-bromo-4-nitrosoquinoline
CID 88919783
4-isothiocyanato-2-phenylquinoline
CID 86239193
2-(4-iodophenyl)-4-methylquinoline
CID 8966469
CID 87530134
CID 87530134
(2-phenylquinolin-4-yl)methanamine;hydrochloride
CID 82025622
trimethyl-(2-phenylquinolin-4-yl)silane
CID 14530271
2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
2-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]quinoline-4-carboxamide
CID 4052341
N'-[2-(4-chlorophenyl)quinolin-4-yl]benzenecarboximidamide
CID 23251138
4-(18F)fluoro-2-phenylquinoline
CID 155642613
2-(4-carboxyphenyl)quinoline-4-carboxylic acid
CID 57126411

Frequently Asked Questions

What is the IUPAC name of CID 88919790?
The IUPAC name of CID 88919790 (CID 88919790) is not available.
What is the SMILES notation for CID 88919790?
The canonical SMILES for CID 88919790 is [B]N(C)c1ccc(-c2cc(N=O)c3ccccc3n2)cc1.
What is the InChIKey of CID 88919790?
The InChIKey is CYHUQCZEPIJJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BN3O/c1-20(17)12-8-6-11(7-9-12)15-10-16(19-21)13-4-2-3-5-14(13)18-15/h2-10H,1H3.
What are the key properties of CID 88919790?
CID 88919790 has a molecular weight of 273.10 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88919790 is sourced from PubChem (CID 88919790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).