2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol

C14H16BrNO2 — CID 14984744

IUPAC2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol
SMILESOc1ccc(Br)cc1C1N[C@H]2CC=CC[C@H]2CO1
InChIInChI=1S/C14H16BrNO2/c15-10-5-6-13(17)11(7-10)14-16-12-4-2-1-3-9(12)8-18-14/h1-2,5-7,9,12,14,16-17H,3-4,8H2/t9-,12-,14?/m0/s1
InChIKeyCLEODVCWUGZCRR-LLBSRUCJSA-N
MW310.19 g/mol
LogP3.11
Rot. Bonds1

About 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol

2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol (PubChem CID 14984744) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol.

Molecular Properties

Compound Name2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol
PubChem CID14984744
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol
SMILESOc1ccc(Br)cc1C1N[C@H]2CC=CC[C@H]2CO1
InChIInChI=1S/C14H16BrNO2/c15-10-5-6-13(17)11(7-10)14-16-12-4-2-1-3-9(12)8-18-14/h1-2,5-7,9,12,14,16-17H,3-4,8H2/t9-,12-,14?/m0/s1
InChIKeyCLEODVCWUGZCRR-LLBSRUCJSA-N
XLogP3.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 25137235
4-bromo-2-cyclohexylphenol
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CID 82623427
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CID 11918862
4-bromo-2-[6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
CID 3139600
2-(1-adamantyl)-4-bromophenol
CID 4670494
4-bromo-2-[(cyclopent-3-en-1-ylamino)methyl]phenol
CID 115696439
(4R)-6-bromo-2-cyclohex-3-en-1-yl-3,4-dihydro-2H-chromen-4-ol
CID 104951328

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol?
The IUPAC name of 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol (CID 14984744) is 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol.
What is the SMILES notation for 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol?
The canonical SMILES for 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol is Oc1ccc(Br)cc1C1N[C@H]2CC=CC[C@H]2CO1.
What is the InChIKey of 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol?
The InChIKey is CLEODVCWUGZCRR-LLBSRUCJSA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-10-5-6-13(17)11(7-10)14-16-12-4-2-1-3-9(12)8-18-14/h1-2,5-7,9,12,14,16-17H,3-4,8H2/t9-,12-,14?/m0/s1.
What are the key properties of 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol?
2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol has a molecular weight of 310.19 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-2,4,4a,5,8,8a-hexahydro-1H-3,1-benzoxazin-2-yl]-4-bromophenol is sourced from PubChem (CID 14984744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).