CID 172593704

C11H15BN2OS — CID 172593704

IUPAC—
SMILES[B]c1cncc(/C(C)=N\S(=O)CCCC)c1
InChIInChI=1S/C11H15BN2OS/c1-3-4-5-16(15)14-9(2)10-6-11(12)8-13-7-10/h6-8H,3-5H2,1-2H3/b14-9-
InChIKeyPCRPXVFQFJTWMN-ZROIWOOFSA-N
MW234.13 g/mol
LogP1.15
Rot. Bonds5

About CID 172593704

CID 172593704 (PubChem CID 172593704) has the molecular formula C11H15BN2OS and a molecular weight of 234.13 g/mol.

Molecular Properties

Compound NameCID 172593704
PubChem CID172593704
Molecular FormulaC11H15BN2OS
Molecular Weight234.13 g/mol
Exact Mass234.10
IUPAC Name—
SMILES[B]c1cncc(/C(C)=N\S(=O)CCCC)c1
InChIInChI=1S/C11H15BN2OS/c1-3-4-5-16(15)14-9(2)10-6-11(12)8-13-7-10/h6-8H,3-5H2,1-2H3/b14-9-
InChIKeyPCRPXVFQFJTWMN-ZROIWOOFSA-N
XLogP1.15
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dioctyl pyridine-3,5-dicarboxylate
CID 102176297
1-(5-fluoro-3-pyridinyl)undecan-1-one
CID 105091475
1-(5-methyl-3-pyridinyl)pentan-1-one
CID 115374044
CID 90084192
CID 90084192
CID 87517130
CID 87517130
5-hexoxypyridine-3-carboxylic acid
CID 63850317
CID 169265350
CID 169265350
5-bromo-N,N-dihexylpyridine-3-carboxamide
CID 132587531
3-N-butyl-5-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109101925
1-(5-ethoxy-3-pyridinyl)heptan-1-one
CID 115793819
5-N-cyclopentyl-3-N-pentylpyridine-3,5-dicarboxamide
CID 109102730
1-(5-bromo-3-pyridinyl)ethanone
CID 820423

Frequently Asked Questions

What is the IUPAC name of CID 172593704?
The IUPAC name of CID 172593704 (CID 172593704) is not available.
What is the SMILES notation for CID 172593704?
The canonical SMILES for CID 172593704 is [B]c1cncc(/C(C)=N\S(=O)CCCC)c1.
What is the InChIKey of CID 172593704?
The InChIKey is PCRPXVFQFJTWMN-ZROIWOOFSA-N. The full InChI is InChI=1S/C11H15BN2OS/c1-3-4-5-16(15)14-9(2)10-6-11(12)8-13-7-10/h6-8H,3-5H2,1-2H3/b14-9-.
What are the key properties of CID 172593704?
CID 172593704 has a molecular weight of 234.13 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172593704 is sourced from PubChem (CID 172593704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).