1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile

C16H20BrNO — CID 105403971

IUPAC1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCCCC2)cc1Br
InChIInChI=1S/C16H20BrNO/c1-12-6-7-13(10-14(12)17)15(19)16(11-18)8-4-2-3-5-9-16/h6-7,10,15,19H,2-5,8-9H2,1H3
InChIKeyWNCNFEREPFKMLI-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.66
Rot. Bonds2

About 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile

1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile (PubChem CID 105403971) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
PubChem CID105403971
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCCCCC2)cc1Br
InChIInChI=1S/C16H20BrNO/c1-12-6-7-13(10-14(12)17)15(19)16(11-18)8-4-2-3-5-9-16/h6-7,10,15,19H,2-5,8-9H2,1H3
InChIKeyWNCNFEREPFKMLI-UHFFFAOYSA-N
XLogP4.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile (CID 105403971) is 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCCCCC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
The InChIKey is WNCNFEREPFKMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-12-6-7-13(10-14(12)17)15(19)16(11-18)8-4-2-3-5-9-16/h6-7,10,15,19H,2-5,8-9H2,1H3.
What are the key properties of 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile?
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile has a molecular weight of 322.25 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 105403971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).