3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile

C16H9BrN2O4 — CID 2964031

IUPAC3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9BrN2O4/c17-14-7-16-15(22-9-23-16)6-11(14)4-12(8-18)10-2-1-3-13(5-10)19(20)21/h1-7H,9H2
InChIKeyNRTFOYUVAWVPJR-UHFFFAOYSA-N
MW373.16 g/mol
LogP4.15
Rot. Bonds3

About 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2964031) has the molecular formula C16H9BrN2O4 and a molecular weight of 373.16 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2964031
Molecular FormulaC16H9BrN2O4
Molecular Weight373.16 g/mol
Exact Mass371.97
IUPAC Name3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H9BrN2O4/c17-14-7-16-15(22-9-23-16)6-11(14)4-12(8-18)10-2-1-3-13(5-10)19(20)21/h1-7H,9H2
InChIKeyNRTFOYUVAWVPJR-UHFFFAOYSA-N
XLogP4.15
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2880704
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 6278330
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 2964031) is 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is NRTFOYUVAWVPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O4/c17-14-7-16-15(22-9-23-16)6-11(14)4-12(8-18)10-2-1-3-13(5-10)19(20)21/h1-7H,9H2.
What are the key properties of 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 373.16 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2964031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).