4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine

C14H13BClNO — CID 139692077

IUPAC4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine
SMILESCB1NC(c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C14H13BClNO/c1-15-17-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)18-15/h2-9,14,17H,1H3
InChIKeyGVHBXDSNWAZBPJ-UHFFFAOYSA-N
MW257.53 g/mol
LogP3.53
Rot. Bonds1

About 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine

4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine (PubChem CID 139692077) has the molecular formula C14H13BClNO and a molecular weight of 257.53 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine
PubChem CID139692077
Molecular FormulaC14H13BClNO
Molecular Weight257.53 g/mol
Exact Mass257.08
IUPAC Name4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine
SMILESCB1NC(c2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C14H13BClNO/c1-15-17-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)18-15/h2-9,14,17H,1H3
InChIKeyGVHBXDSNWAZBPJ-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;oxalic acid
CID 52984151
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
1-(4-chlorophenyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline
CID 82026848
6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
CID 26291
2-[(2R,4R)-4-(4-chlorophenyl)-3,4-dihydro-2H-chromen-2-yl]pyridine
CID 71568113
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 102102384
(1R)-1-(4-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737007
1-chloro-4-[(1S,2R)-2-(2-methylphenyl)cyclopropyl]benzene
CID 101382283
1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one
CID 21389652
(4R)-4-(4-chlorophenyl)-2-phenyl-4H-chromene
CID 71763257
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
(2S,3R)-2,3-bis(4-chlorophenyl)-1,4-dioxane
CID 71365494

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine (CID 139692077) is 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine is CB1NC(c2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine?
The InChIKey is GVHBXDSNWAZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClNO/c1-15-17-14(10-6-8-11(16)9-7-10)12-4-2-3-5-13(12)18-15/h2-9,14,17H,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine?
4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine has a molecular weight of 257.53 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1,3,2-benzoxazaborinine is sourced from PubChem (CID 139692077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).