CID 178018564

C14H17BClN2O — CID 178018564

IUPAC—
SMILESC[B]c1c(C)c(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H17BClN2O/c1-9-11(16)7-12-10(14(9)15-2)8-17-18(12)13-5-3-4-6-19-13/h7-8,13H,3-6H2,1-2H3
InChIKeyQLDZFBRXUOLKCQ-UHFFFAOYSA-N
MW275.57 g/mol
LogP3.07
Rot. Bonds2

About CID 178018564

CID 178018564 (PubChem CID 178018564) has the molecular formula C14H17BClN2O and a molecular weight of 275.57 g/mol.

Molecular Properties

Compound NameCID 178018564
PubChem CID178018564
Molecular FormulaC14H17BClN2O
Molecular Weight275.57 g/mol
Exact Mass275.11
IUPAC Name—
SMILESC[B]c1c(C)c(Cl)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H17BClN2O/c1-9-11(16)7-12-10(14(9)15-2)8-17-18(12)13-5-3-4-6-19-13/h7-8,13H,3-6H2,1-2H3
InChIKeyQLDZFBRXUOLKCQ-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
4-bromo-6-chloro-5-(cyclobuten-1-yl)-1-(oxan-2-yl)indazole
CID 171567846
methyl (4R,5R)-4-[6-chloro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-hydroxy-5-methylcyclohexene-1-carboxylate
CID 139402739
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
6-chloro-4-ethynyl-1-(oxan-2-yl)indazole
CID 134298715
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
6-chloro-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 121228968
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]butanamide
CID 171613144

Frequently Asked Questions

What is the IUPAC name of CID 178018564?
The IUPAC name of CID 178018564 (CID 178018564) is not available.
What is the SMILES notation for CID 178018564?
The canonical SMILES for CID 178018564 is C[B]c1c(C)c(Cl)cc2c1cnn2C1CCCCO1.
What is the InChIKey of CID 178018564?
The InChIKey is QLDZFBRXUOLKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BClN2O/c1-9-11(16)7-12-10(14(9)15-2)8-17-18(12)13-5-3-4-6-19-13/h7-8,13H,3-6H2,1-2H3.
What are the key properties of CID 178018564?
CID 178018564 has a molecular weight of 275.57 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178018564 is sourced from PubChem (CID 178018564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).