2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide

C12H13N3O4 — CID 4926309

IUPAC2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C12H13N3O4/c1-8(16)14-11(12(17)13-2)7-9-4-3-5-10(6-9)15(18)19/h3-7H,1-2H3,(H,13,17)(H,14,16)
InChIKeyNUGKDSOUOQWOAE-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.82
Rot. Bonds4

About 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide

2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4926309) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4926309
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
SMILESCNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O
InChIInChI=1S/C12H13N3O4/c1-8(16)14-11(12(17)13-2)7-9-4-3-5-10(6-9)15(18)19/h3-7H,1-2H3,(H,13,17)(H,14,16)
InChIKeyNUGKDSOUOQWOAE-UHFFFAOYSA-N
XLogP0.82
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide
CID 6232705
2-acetamido-3-(3-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4205408
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208
(Z)-2-acetamido-3-(3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 6232689
2-acetamido-N-(3,5-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926207
2-acetamido-3-(3-nitrophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4926221
2-acetamido-N-heptyl-3-(3-nitrophenyl)prop-2-enamide
CID 4926247
(Z)-2-acetamido-N-(2,4-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285822
4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
(Z)-2-acetamido-N-(3-acetamido-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54777092
(Z)-2-acetamido-3-(3-nitrophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 43911521
(Z)-2-acetamido-N-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17285820

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide (CID 4926309) is 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide is CNC(=O)C(=Cc1cccc([N+](=O)[O-])c1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NUGKDSOUOQWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8(16)14-11(12(17)13-2)7-9-4-3-5-10(6-9)15(18)19/h3-7H,1-2H3,(H,13,17)(H,14,16).
What are the key properties of 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide?
2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 263.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-methyl-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4926309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).