2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile

C14H16BrNO2 — CID 117494859

IUPAC2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)cc1OC1CCCC1
InChIInChI=1S/C14H16BrNO2/c1-17-13-8-10(6-7-16)12(15)9-14(13)18-11-4-2-3-5-11/h8-9,11H,2-6H2,1H3
InChIKeyDZXDTIHOAKGSMT-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.85
Rot. Bonds4

About 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile

2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile (PubChem CID 117494859) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile
PubChem CID117494859
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)cc1OC1CCCC1
InChIInChI=1S/C14H16BrNO2/c1-17-13-8-10(6-7-16)12(15)9-14(13)18-11-4-2-3-5-11/h8-9,11H,2-6H2,1H3
InChIKeyDZXDTIHOAKGSMT-UHFFFAOYSA-N
XLogP3.85
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)methanamine
CID 117460840
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]propan-2-amine
CID 976640
2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
CID 117453047
3-(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)propan-1-amine
CID 117499889
2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
CID 84812805
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
2-(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)propan-1-amine
CID 117499903
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-cyclopentyloxy-4,5-dimethoxyaniline
CID 83008231
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile (CID 117494859) is 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile is COc1cc(CC#N)c(Br)cc1OC1CCCC1.
What is the InChIKey of 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile?
The InChIKey is DZXDTIHOAKGSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-17-13-8-10(6-7-16)12(15)9-14(13)18-11-4-2-3-5-11/h8-9,11H,2-6H2,1H3.
What are the key properties of 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile?
2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile has a molecular weight of 310.19 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile is sourced from PubChem (CID 117494859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).