2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile

C12H14BrNO2 — CID 84812805

IUPAC2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)cc1OC(C)C
InChIInChI=1S/C12H14BrNO2/c1-8(2)16-12-7-10(13)9(4-5-14)6-11(12)15-3/h6-8H,4H2,1-3H3
InChIKeyXRDZLZUJRPCQRH-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.31
Rot. Bonds4

About 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile

2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile (PubChem CID 84812805) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
PubChem CID84812805
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)cc1OC(C)C
InChIInChI=1S/C12H14BrNO2/c1-8(2)16-12-7-10(13)9(4-5-14)6-11(12)15-3/h6-8H,4H2,1-3H3
InChIKeyXRDZLZUJRPCQRH-UHFFFAOYSA-N
XLogP3.31
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methanamine
CID 16637954
2-(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)-N-methylethanamine
CID 117486828
1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene
CID 16638804
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile
CID 117494859
1-[(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methyl]cyclopropan-1-amine
CID 117499584
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile (CID 84812805) is 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile is COc1cc(CC#N)c(Br)cc1OC(C)C.
What is the InChIKey of 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile?
The InChIKey is XRDZLZUJRPCQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8(2)16-12-7-10(13)9(4-5-14)6-11(12)15-3/h6-8H,4H2,1-3H3.
What are the key properties of 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile?
2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile has a molecular weight of 284.15 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile is sourced from PubChem (CID 84812805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).