2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile

C10H8BrNO3 — CID 53465742

IUPAC2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)c2c1OCO2
InChIInChI=1S/C10H8BrNO3/c1-13-7-4-6(2-3-12)8(11)10-9(7)14-5-15-10/h4H,2,5H2,1H3
InChIKeyLRDUGUJNRQHZFC-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.25
Rot. Bonds2

About 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile

2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 53465742) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID53465742
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)c2c1OCO2
InChIInChI=1S/C10H8BrNO3/c1-13-7-4-6(2-3-12)8(11)10-9(7)14-5-15-10/h4H,2,5H2,1H3
InChIKeyLRDUGUJNRQHZFC-UHFFFAOYSA-N
XLogP2.25
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile 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

2-(6,7-dimethoxy-2,3-dihydro-1-benzofuran-4-yl)acetonitrile
CID 10680376
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
CID 91973386
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
2-[2-bromo-5-methoxy-4-(trifluoromethyl)phenyl]acetonitrile
CID 171008450
2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
CID 84812805
2-[4-bromo-5-methoxy-2-(trifluoromethyl)phenyl]acetonitrile
CID 171003527
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)acetonitrile
CID 117494859

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile (CID 53465742) is 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile is COc1cc(CC#N)c(Br)c2c1OCO2.
What is the InChIKey of 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is LRDUGUJNRQHZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-13-7-4-6(2-3-12)8(11)10-9(7)14-5-15-10/h4H,2,5H2,1H3.
What are the key properties of 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile?
2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 270.08 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 53465742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).