2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile

C17H12BrNO3 — CID 3575268

IUPAC2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1C=C(C#N)c1cccc(Br)c1)OCO2
InChIInChI=1S/C17H12BrNO3/c1-20-15-8-17-16(21-10-22-17)7-12(15)5-13(9-19)11-3-2-4-14(18)6-11/h2-8H,10H2,1H3
InChIKeyMOAFFYQGRSPDKK-UHFFFAOYSA-N
MW358.19 g/mol
LogP4.25
Rot. Bonds3

About 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile

2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 3575268) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID3575268
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCOc1cc2c(cc1C=C(C#N)c1cccc(Br)c1)OCO2
InChIInChI=1S/C17H12BrNO3/c1-20-15-8-17-16(21-10-22-17)7-12(15)5-13(9-19)11-3-2-4-14(18)6-11/h2-8H,10H2,1H3
InChIKeyMOAFFYQGRSPDKK-UHFFFAOYSA-N
XLogP4.25
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 2974015
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(Z)-2-(3-bromophenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50859770
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 126397304

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile (CID 3575268) is 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile is COc1cc2c(cc1C=C(C#N)c1cccc(Br)c1)OCO2.
What is the InChIKey of 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is MOAFFYQGRSPDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-20-15-8-17-16(21-10-22-17)7-12(15)5-13(9-19)11-3-2-4-14(18)6-11/h2-8H,10H2,1H3.
What are the key properties of 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 358.19 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 3575268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).