1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile

C14H15BrClNO — CID 83241735

IUPAC1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H15BrClNO/c1-9-4-5-14(7-9,8-17)13(18)10-2-3-12(16)11(15)6-10/h2-3,6,9,13,18H,4-5,7H2,1H3
InChIKeySDISOBPLNYRXQF-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.47
Rot. Bonds2

About 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile

1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (PubChem CID 83241735) has the molecular formula C14H15BrClNO and a molecular weight of 328.64 g/mol. Its IUPAC name is 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
PubChem CID83241735
Molecular FormulaC14H15BrClNO
Molecular Weight328.64 g/mol
Exact Mass327.00
IUPAC Name1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C14H15BrClNO/c1-9-4-5-14(7-9,8-17)13(18)10-2-3-12(16)11(15)6-10/h2-3,6,9,13,18H,4-5,7H2,1H3
InChIKeySDISOBPLNYRXQF-UHFFFAOYSA-N
XLogP4.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.47
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-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile (CID 83241735) is 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is CC1CCC(C#N)(C(O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
The InChIKey is SDISOBPLNYRXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO/c1-9-4-5-14(7-9,8-17)13(18)10-2-3-12(16)11(15)6-10/h2-3,6,9,13,18H,4-5,7H2,1H3.
What are the key properties of 1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile?
1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile has a molecular weight of 328.64 g/mol, XLogP of 4.47, 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-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 83241735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).