CID 157048881

C12H12BClN2O2 — CID 157048881

IUPAC—
SMILES[B]c1cc2nc(C(C)(C)O)c(N)cc2c(O)c1Cl
InChIInChI=1S/C12H12BClN2O2/c1-12(2,18)11-7(15)3-5-8(16-11)4-6(13)9(14)10(5)17/h3-4,17-18H,15H2,1-2H3
InChIKeyLDYIDPCAQYAOIU-UHFFFAOYSA-N
MW262.50 g/mol
LogP1.20
Rot. Bonds1

About CID 157048881

CID 157048881 (PubChem CID 157048881) has the molecular formula C12H12BClN2O2 and a molecular weight of 262.50 g/mol.

Molecular Properties

Compound NameCID 157048881
PubChem CID157048881
Molecular FormulaC12H12BClN2O2
Molecular Weight262.50 g/mol
Exact Mass262.07
IUPAC Name—
SMILES[B]c1cc2nc(C(C)(C)O)c(N)cc2c(O)c1Cl
InChIInChI=1S/C12H12BClN2O2/c1-12(2,18)11-7(15)3-5-8(16-11)4-6(13)9(14)10(5)17/h3-4,17-18H,15H2,1-2H3
InChIKeyLDYIDPCAQYAOIU-UHFFFAOYSA-N
XLogP1.20
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.50
LogP ≤ 51.20
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

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2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol
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2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid
CID 155717532
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CID 132590349
2-[3-amino-7-fluoro-6-(2-trimethylsilylethynyl)quinolin-2-yl]propan-2-ol
CID 178068396
2-(3-amino-6-chloro-4,5,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol
CID 147708731
3-chloro-7-fluoro-2-methylquinolin-4-amine
CID 121236696
2-(5-bromo-3-chloro-4-methyl-2-pyridinyl)propan-2-ol
CID 71114982
6-amino-4,5-dichloro-2-methylpyridin-3-ol
CID 141441539
2-(2-amino-4,5-dichlorophenyl)propan-2-ol
CID 139377730
2-(3-amino-4-phenylquinolin-2-yl)propan-2-ol
CID 132590331

Frequently Asked Questions

What is the IUPAC name of CID 157048881?
The IUPAC name of CID 157048881 (CID 157048881) is not available.
What is the SMILES notation for CID 157048881?
The canonical SMILES for CID 157048881 is [B]c1cc2nc(C(C)(C)O)c(N)cc2c(O)c1Cl.
What is the InChIKey of CID 157048881?
The InChIKey is LDYIDPCAQYAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BClN2O2/c1-12(2,18)11-7(15)3-5-8(16-11)4-6(13)9(14)10(5)17/h3-4,17-18H,15H2,1-2H3.
What are the key properties of CID 157048881?
CID 157048881 has a molecular weight of 262.50 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157048881 is sourced from PubChem (CID 157048881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).