4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol

C12H14BrNO2 — CID 691917

IUPAC4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C12H14BrNO2/c13-10-3-4-12(15)9(6-10)7-14-8-11-2-1-5-16-11/h3-4,6-7,11,15H,1-2,5,8H2/b14-7+/t11-/m1/s1
InChIKeyMKBDPOJYGPNTNV-LLUUXILJSA-N
MW284.15 g/mol
LogP2.75
Rot. Bonds3

About 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol

4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol (PubChem CID 691917) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol
PubChem CID691917
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C12H14BrNO2/c13-10-3-4-12(15)9(6-10)7-14-8-11-2-1-5-16-11/h3-4,6-7,11,15H,1-2,5,8H2/b14-7+/t11-/m1/s1
InChIKeyMKBDPOJYGPNTNV-LLUUXILJSA-N
XLogP2.75
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyliminomethyl]naphthalen-2-ol
CID 691470
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
4-bromo-2-[(4-hydroxycyclohexyl)iminomethyl]phenol
CID 135595528
4-bromo-2-[1-[methyl(oxolan-2-ylmethyl)amino]ethyl]phenol
CID 82979140
dizinc;2-[[(2S)-oxolan-2-yl]methyliminomethyl]phenolate;2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenolate;diisothiocyanate
CID 139199557
4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46840100
4-bromo-2-[(E)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]phenol
CID 135692380
3-[[(2R)-oxolan-2-yl]methyliminomethyl]-1H-indol-2-ol
CID 136783634
N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
5-chloro-3-(oxolan-2-ylmethyliminomethyl)-1H-indol-2-ol
CID 136996162
[2-(3-bromophenyl)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]azanium
CID 2378983

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol (CID 691917) is 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol is Oc1ccc(Br)cc1/C=N/C[C@H]1CCCO1.
What is the InChIKey of 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol?
The InChIKey is MKBDPOJYGPNTNV-LLUUXILJSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-3-4-12(15)9(6-10)7-14-8-11-2-1-5-16-11/h3-4,6-7,11,15H,1-2,5,8H2/b14-7+/t11-/m1/s1.
What are the key properties of 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol?
4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol has a molecular weight of 284.15 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(2R)-oxolan-2-yl]methyliminomethyl]phenol is sourced from PubChem (CID 691917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).