3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile

C14H16BrNO3 — CID 100669070

IUPAC3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OCC[C@H]1CCCO1
InChIInChI=1S/C14H16BrNO3/c1-17-13-8-10(9-16)7-12(15)14(13)19-6-4-11-3-2-5-18-11/h7-8,11H,2-6H2,1H3/t11-/m1/s1
InChIKeyMWPBNRICPQTDEO-LLVKDONJSA-N
MW326.19 g/mol
LogP3.28
Rot. Bonds5

About 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile

3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile (PubChem CID 100669070) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
PubChem CID100669070
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile
SMILESCOc1cc(C#N)cc(Br)c1OCC[C@H]1CCCO1
InChIInChI=1S/C14H16BrNO3/c1-17-13-8-10(9-16)7-12(15)14(13)19-6-4-11-3-2-5-18-11/h7-8,11H,2-6H2,1H3/t11-/m1/s1
InChIKeyMWPBNRICPQTDEO-LLVKDONJSA-N
XLogP3.28
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
2-[2-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]ethyl]oxolane
CID 65162793
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107738433
3-amino-4-[2-(oxolan-2-yl)ethoxy]benzonitrile
CID 65158672
3,5-dibromo-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162551
3-bromo-5-methoxy-4-prop-2-enoxybenzonitrile
CID 19618052
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
CID 56587377
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile?
The IUPAC name of 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile (CID 100669070) is 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile is COc1cc(C#N)cc(Br)c1OCC[C@H]1CCCO1.
What is the InChIKey of 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile?
The InChIKey is MWPBNRICPQTDEO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-17-13-8-10(9-16)7-12(15)14(13)19-6-4-11-3-2-5-18-11/h7-8,11H,2-6H2,1H3/t11-/m1/s1.
What are the key properties of 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile?
3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile has a molecular weight of 326.19 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-[2-[(2R)-oxolan-2-yl]ethoxy]benzonitrile is sourced from PubChem (CID 100669070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).