2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile

C18H20BrNO3 — CID 163859699

IUPAC2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile
SMILESCC1(O)CCC(CC(C=O)C(=O)c2ccc(Br)c(C#N)c2)CC1
InChIInChI=1S/C18H20BrNO3/c1-18(23)6-4-12(5-7-18)8-15(11-21)17(22)13-2-3-16(19)14(9-13)10-20/h2-3,9,11-12,15,23H,4-8H2,1H3
InChIKeyPBJXTZLJOWATNW-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.65
Rot. Bonds5

About 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile

2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile (PubChem CID 163859699) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile
PubChem CID163859699
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile
SMILESCC1(O)CCC(CC(C=O)C(=O)c2ccc(Br)c(C#N)c2)CC1
InChIInChI=1S/C18H20BrNO3/c1-18(23)6-4-12(5-7-18)8-15(11-21)17(22)13-2-3-16(19)14(9-13)10-20/h2-3,9,11-12,15,23H,4-8H2,1H3
InChIKeyPBJXTZLJOWATNW-UHFFFAOYSA-N
XLogP3.65
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile?
The IUPAC name of 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile (CID 163859699) is 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile.
What is the SMILES notation for 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile?
The canonical SMILES for 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile is CC1(O)CCC(CC(C=O)C(=O)c2ccc(Br)c(C#N)c2)CC1.
What is the InChIKey of 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile?
The InChIKey is PBJXTZLJOWATNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-18(23)6-4-12(5-7-18)8-15(11-21)17(22)13-2-3-16(19)14(9-13)10-20/h2-3,9,11-12,15,23H,4-8H2,1H3.
What are the key properties of 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile?
2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile has a molecular weight of 378.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile is sourced from PubChem (CID 163859699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).