6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile

C12H12BrNO2 — CID 117453043

IUPAC6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1OCC1CC1
InChIInChI=1S/C12H12BrNO2/c1-15-11-5-4-10(13)9(6-14)12(11)16-7-8-2-3-8/h4-5,8H,2-3,7H2,1H3
InChIKeyLZGWBIYZTNLUFN-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.12
Rot. Bonds4

About 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile

6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile (PubChem CID 117453043) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile
PubChem CID117453043
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile
SMILESCOc1ccc(Br)c(C#N)c1OCC1CC1
InChIInChI=1S/C12H12BrNO2/c1-15-11-5-4-10(13)9(6-14)12(11)16-7-8-2-3-8/h4-5,8H,2-3,7H2,1H3
InChIKeyLZGWBIYZTNLUFN-UHFFFAOYSA-N
XLogP3.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
CID 117484659
(E)-3-[6-bromo-2-(cyclopropylmethoxy)-3-methoxyphenyl]prop-2-en-1-amine
CID 117497231
3-bromo-5-(cyclopropylmethoxy)-4-methoxybenzonitrile
CID 117453044
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
2-bromo-1-(cyclopropylmethoxy)-3-methoxybenzene
CID 171373950
2-bromo-3-(cyclobutylmethoxy)-1-ethenyl-4-methoxybenzene
CID 176513489
[2-(cyclopropylmethoxy)-3-methoxyphenyl]methanol
CID 43560490
N-[[2-(cyclopropylmethoxy)-3-methoxyphenyl]methyl]ethanamine
CID 43560143
2-[4-bromo-3-(cyclopropylmethoxy)phenyl]acetonitrile
CID 84807749
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65458078

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile?
The IUPAC name of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile (CID 117453043) is 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile?
The canonical SMILES for 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile is COc1ccc(Br)c(C#N)c1OCC1CC1.
What is the InChIKey of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile?
The InChIKey is LZGWBIYZTNLUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-15-11-5-4-10(13)9(6-14)12(11)16-7-8-2-3-8/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile?
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile has a molecular weight of 282.14 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 117453043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).