3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

C17H16N2O5 — CID 963710

IUPAC3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(OC)c1C=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-23-15-7-4-8-16(24-2)14(15)9-10-17(20)18-12-5-3-6-13(11-12)19(21)22/h3-11H,1-2H3,(H,18,20)
InChIKeyNYHDITSQYWMKRZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.26
Rot. Bonds6

About 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide

3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 963710) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID963710
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cccc(OC)c1C=CC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O5/c1-23-15-7-4-8-16(24-2)14(15)9-10-17(20)18-12-5-3-6-13(11-12)19(21)22/h3-11H,1-2H3,(H,18,20)
InChIKeyNYHDITSQYWMKRZ-UHFFFAOYSA-N
XLogP3.26
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(E)-3-(2-chloro-3-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 45051319
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
3-(2-butoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 5000698
3-(2,6-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 963632
methyl 3-[5-[(E)-3-(3-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]propanoate
CID 9070855
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959
1-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(3-nitrophenyl)urea
CID 108903915
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 963710) is 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is COc1cccc(OC)c1C=CC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NYHDITSQYWMKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-15-7-4-8-16(24-2)14(15)9-10-17(20)18-12-5-3-6-13(11-12)19(21)22/h3-11H,1-2H3,(H,18,20).
What are the key properties of 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide?
3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 328.32 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 963710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).