CID 137154328

C17H13BNO4 — CID 137154328

IUPAC—
SMILESCc1ccc2nc(-c3ccc(O)cc3[B]O)cc(C(=O)O)c2c1
InChIInChI=1S/C17H13BNO4/c1-9-2-5-15-12(6-9)13(17(21)22)8-16(19-15)11-4-3-10(20)7-14(11)18-23/h2-8,20,23H,1H3,(H,21,22)
InChIKeyOAVKWWRWCRXFTC-UHFFFAOYSA-N
MW306.11 g/mol
LogP1.85
Rot. Bonds3

About CID 137154328

CID 137154328 (PubChem CID 137154328) has the molecular formula C17H13BNO4 and a molecular weight of 306.11 g/mol.

Molecular Properties

Compound NameCID 137154328
PubChem CID137154328
Molecular FormulaC17H13BNO4
Molecular Weight306.11 g/mol
Exact Mass306.09
IUPAC Name—
SMILESCc1ccc2nc(-c3ccc(O)cc3[B]O)cc(C(=O)O)c2c1
InChIInChI=1S/C17H13BNO4/c1-9-2-5-15-12(6-9)13(17(21)22)8-16(19-15)11-4-3-10(20)7-14(11)18-23/h2-8,20,23H,1H3,(H,21,22)
InChIKeyOAVKWWRWCRXFTC-UHFFFAOYSA-N
XLogP1.85
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-6-methylquinoline-4-carboxylic acid
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2-(2-carboxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 15376151
6-methyl-2-(4-pyrrolidin-1-ylphenyl)quinoline-4-carboxylic acid
CID 168514407
6-tert-butyl-2-(2,4-dimethylphenyl)quinoline-4-carboxylic acid
CID 3921537
2-(4-ethylphenyl)-6-methylquinoline-4-carboxylic acid
CID 1225955
6-methyl-2-(1,3-thiazol-5-yl)quinoline-4-carboxylic acid
CID 113486957
2-(2,4-diethoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 3507309
2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carboxylic acid
CID 841838
6-tert-butyl-2-(2,5-dimethylphenyl)quinoline-4-carboxylic acid
CID 3879145
2-[5-(4-fluorophenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 714202
2-(3-fluoro-5-hydroxyphenyl)-5-methylbenzoic acid
CID 53225648
2-(2,5-dimethyl-1,3-thiazol-4-yl)-6-methylquinoline-4-carboxylic acid
CID 63751054

Frequently Asked Questions

What is the IUPAC name of CID 137154328?
The IUPAC name of CID 137154328 (CID 137154328) is not available.
What is the SMILES notation for CID 137154328?
The canonical SMILES for CID 137154328 is Cc1ccc2nc(-c3ccc(O)cc3[B]O)cc(C(=O)O)c2c1.
What is the InChIKey of CID 137154328?
The InChIKey is OAVKWWRWCRXFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BNO4/c1-9-2-5-15-12(6-9)13(17(21)22)8-16(19-15)11-4-3-10(20)7-14(11)18-23/h2-8,20,23H,1H3,(H,21,22).
What are the key properties of CID 137154328?
CID 137154328 has a molecular weight of 306.11 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137154328 is sourced from PubChem (CID 137154328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).