2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile

C12H12BrNO — CID 84807749

IUPAC2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(Br)c(OCC2CC2)c1
InChIInChI=1S/C12H12BrNO/c13-11-4-3-9(5-6-14)7-12(11)15-8-10-1-2-10/h3-4,7,10H,1-2,5,8H2
InChIKeyJSWXSUYWVJMQJW-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.30
Rot. Bonds4

About 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile

2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile (PubChem CID 84807749) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile
PubChem CID84807749
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile
SMILESN#CCc1ccc(Br)c(OCC2CC2)c1
InChIInChI=1S/C12H12BrNO/c13-11-4-3-9(5-6-14)7-12(11)15-8-10-1-2-10/h3-4,7,10H,1-2,5,8H2
InChIKeyJSWXSUYWVJMQJW-UHFFFAOYSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 117459052
(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine
CID 117453223
5-bromo-4-(cyclopropylmethoxy)-2-methylpyridine
CID 144638458
2-[2-chloro-3-(cyclopropylmethoxy)phenyl]acetonitrile
CID 84788345
2-bromo-1-(cyclopropylmethoxy)-4-(methylsulfanylmethyl)benzene
CID 139341709
[3-(cyclopropylmethoxy)-4-methylphenyl]methanamine
CID 107655653
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
CID 117453044
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile
CID 117453043
4-bromo-3-(cyclopropylmethoxy)pyridine
CID 90156558
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one
CID 125485318
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile (CID 84807749) is 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile is N#CCc1ccc(Br)c(OCC2CC2)c1.
What is the InChIKey of 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile?
The InChIKey is JSWXSUYWVJMQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-11-4-3-9(5-6-14)7-12(11)15-8-10-1-2-10/h3-4,7,10H,1-2,5,8H2.
What are the key properties of 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile?
2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile has a molecular weight of 266.14 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile is sourced from PubChem (CID 84807749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).