3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide

C17H14N2O6 — CID 2787554

IUPAC3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O6/c1-23-12-4-5-13(14(9-12)19(21)22)18-17(20)7-3-11-2-6-15-16(8-11)25-10-24-15/h2-9H,10H2,1H3,(H,18,20)
InChIKeyOGHWCNDAOKXAJB-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.98
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (PubChem CID 2787554) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
PubChem CID2787554
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O6/c1-23-12-4-5-13(14(9-12)19(21)22)18-17(20)7-3-11-2-6-15-16(8-11)25-10-24-15/h2-9H,10H2,1H3,(H,18,20)
InChIKeyOGHWCNDAOKXAJB-UHFFFAOYSA-N
XLogP2.98
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide 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

N-(4-methoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 2931371
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-nitrophenyl)prop-2-enamide
CID 19168176
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-chloro-5-nitrophenyl)prop-2-enamide
CID 873639
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
(E)-3-(4-fluorophenyl)-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6234632
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide (CID 2787554) is 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is COc1ccc(NC(=O)C=Cc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
The InChIKey is OGHWCNDAOKXAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-23-12-4-5-13(14(9-12)19(21)22)18-17(20)7-3-11-2-6-15-16(8-11)25-10-24-15/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide has a molecular weight of 342.31 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2787554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).