[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid

C15H13BN2O4 — CID 162682467

IUPAC[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1-c1ccc2c(=O)cn[nH]c2c1
InChIInChI=1S/C15H13BN2O4/c1-22-15-5-3-10(16(20)21)7-12(15)9-2-4-11-13(6-9)18-17-8-14(11)19/h2-8,20-21H,1H3,(H,18,19)
InChIKeyQLRXFDMQCGQINO-UHFFFAOYSA-N
MW296.09 g/mol
LogP0.28
Rot. Bonds3

About [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid

[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid (PubChem CID 162682467) has the molecular formula C15H13BN2O4 and a molecular weight of 296.09 g/mol. Its IUPAC name is [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid
PubChem CID162682467
Molecular FormulaC15H13BN2O4
Molecular Weight296.09 g/mol
Exact Mass296.10
IUPAC Name[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1-c1ccc2c(=O)cn[nH]c2c1
InChIInChI=1S/C15H13BN2O4/c1-22-15-5-3-10(16(20)21)7-12(15)9-2-4-11-13(6-9)18-17-8-14(11)19/h2-8,20-21H,1H3,(H,18,19)
InChIKeyQLRXFDMQCGQINO-UHFFFAOYSA-N
XLogP0.28
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-1H-cinnolin-4-one
CID 12932777
7,8-dimethoxy-1H-cinnolin-4-one
CID 86018702
6-chloro-7-methoxy-1H-cinnolin-4-one
CID 157040708
(3-isoquinolin-7-yl-4-methoxyphenyl)-methylborinic acid
CID 163897559
ethane;6-iodo-1H-indazole;[3-methoxy-4-(methoxymethoxy)phenyl]boronic acid;6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazole
CID 157375411
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
4-(3,4-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 141185580
N-[6-(2,5-dimethoxyphenyl)-1H-indazol-3-yl]-3-fluorobenzamide
CID 69064975
6-(2-methoxyphenyl)-1H-indazol-3-amine
CID 11694382
N-[3-(1H-indazol-6-yl)-4-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 155536159
(5-methoxy-1H-indazol-6-yl)boronic acid
CID 99942155
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid?
The IUPAC name of [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid (CID 162682467) is [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid?
The canonical SMILES for [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid is COc1ccc(B(O)O)cc1-c1ccc2c(=O)cn[nH]c2c1.
What is the InChIKey of [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid?
The InChIKey is QLRXFDMQCGQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BN2O4/c1-22-15-5-3-10(16(20)21)7-12(15)9-2-4-11-13(6-9)18-17-8-14(11)19/h2-8,20-21H,1H3,(H,18,19).
What are the key properties of [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid?
[4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid has a molecular weight of 296.09 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(4-oxo-1H-cinnolin-7-yl)phenyl]boronic acid is sourced from PubChem (CID 162682467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).