1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol

C14H18BrNO4 — CID 79844974

IUPAC1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC1(O)CCCCC1
InChIInChI=1S/C14H18BrNO4/c1-10-7-11(15)8-12(16(18)19)13(10)20-9-14(17)5-3-2-4-6-14/h7-8,17H,2-6,9H2,1H3
InChIKeyIDGUQULXLBWRQF-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.74
Rot. Bonds4

About 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol

1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol (PubChem CID 79844974) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
PubChem CID79844974
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC1(O)CCCCC1
InChIInChI=1S/C14H18BrNO4/c1-10-7-11(15)8-12(16(18)19)13(10)20-9-14(17)5-3-2-4-6-14/h7-8,17H,2-6,9H2,1H3
InChIKeyIDGUQULXLBWRQF-UHFFFAOYSA-N
XLogP3.74
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-1-methyl-3-nitrobenzene
CID 79842044
1-[(3-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 103589253
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
2-(4-bromo-2-methyl-6-nitrophenoxy)cyclopentan-1-ol
CID 79843253
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol (CID 79844974) is 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol is Cc1cc(Br)cc([N+](=O)[O-])c1OCC1(O)CCCCC1.
What is the InChIKey of 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol?
The InChIKey is IDGUQULXLBWRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-10-7-11(15)8-12(16(18)19)13(10)20-9-14(17)5-3-2-4-6-14/h7-8,17H,2-6,9H2,1H3.
What are the key properties of 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol?
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol has a molecular weight of 344.21 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol is sourced from PubChem (CID 79844974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).