(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid

C9H8BClN2O4 — CID 178066419

IUPAC(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid
SMILESNc1c(OB(O)O)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C9H8BClN2O4/c11-4-1-2-6-5(3-4)8(17-10(15)16)7(12)9(14)13-6/h1-3,15-16H,12H2,(H,13,14)
InChIKeyATCKTLVCIHRIEB-UHFFFAOYSA-N
MW254.44 g/mol
LogP0.11
Rot. Bonds2

About (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid

(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid (PubChem CID 178066419) has the molecular formula C9H8BClN2O4 and a molecular weight of 254.44 g/mol. Its IUPAC name is (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid.

Molecular Properties

Compound Name(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid
PubChem CID178066419
Molecular FormulaC9H8BClN2O4
Molecular Weight254.44 g/mol
Exact Mass254.03
IUPAC Name(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid
SMILESNc1c(OB(O)O)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C9H8BClN2O4/c11-4-1-2-6-5(3-4)8(17-10(15)16)7(12)9(14)13-6/h1-3,15-16H,12H2,(H,13,14)
InChIKeyATCKTLVCIHRIEB-UHFFFAOYSA-N
XLogP0.11
TPSA108.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-chloro-4-(2-fluorophenyl)-1H-quinolin-2-one
CID 44561344
(3,6-dichloro-2-oxo-1H-quinolin-4-yl)methyl acetate
CID 121013645
6-chloro-3-iodo-4-phenoxy-1H-quinolin-2-one
CID 68556010
6-chloro-4-hydroxy-2-oxo-1H-quinoline-3-carbonitrile
CID 54699044
4-amino-6-chloro-3-methyl-2H-isoquinolin-1-one
CID 84676451
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
6-chloro-4-methoxy-1H-quinolin-2-one
CID 67443391
5-chloro-3-methoxy-1H-indole-2-carbaldehyde
CID 82394983
5-chloro-3-methyl-1H-indole-2-carboxamide
CID 14567452
5,14,23-trichloro-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 177401984
6-chloro-3-(ethylideneamino)-4-methyl-1H-quinolin-2-one
CID 143957657
9-chloro-4,5-dioxo-6H-pyrano[3,2-c]quinoline-2-carboxylic acid
CID 12724107

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid?
The IUPAC name of (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid (CID 178066419) is (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid.
What is the SMILES notation for (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid?
The canonical SMILES for (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid is Nc1c(OB(O)O)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid?
The InChIKey is ATCKTLVCIHRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BClN2O4/c11-4-1-2-6-5(3-4)8(17-10(15)16)7(12)9(14)13-6/h1-3,15-16H,12H2,(H,13,14).
What are the key properties of (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid?
(3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid has a molecular weight of 254.44 g/mol, XLogP of 0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-chloro-2-oxo-1H-quinolin-4-yl)oxyboronic acid is sourced from PubChem (CID 178066419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).