(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one

C17H15N3O5 — CID 5348394

IUPAC(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
SMILESCNc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O5/c1-18-14-9-12(20(22)23)3-4-13(14)19-7-6-15(21)11-2-5-16-17(8-11)25-10-24-16/h2-9,18-19H,10H2,1H3/b7-6-
InChIKeyAIUHEKMBOKJZTM-SREVYHEPSA-N
MW341.32 g/mol
LogP3.17
Rot. Bonds6

About (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one

(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one (PubChem CID 5348394) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
PubChem CID5348394
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
SMILESCNc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O5/c1-18-14-9-12(20(22)23)3-4-13(14)19-7-6-15(21)11-2-5-16-17(8-11)25-10-24-16/h2-9,18-19H,10H2,1H3/b7-6-
InChIKeyAIUHEKMBOKJZTM-SREVYHEPSA-N
XLogP3.17
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one 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

3-[2-(methylamino)-4-nitroanilino]-1-naphthalen-2-ylprop-2-en-1-one
CID 3130557
(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
CID 51045562
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
CID 5443230
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
CID 2246969
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one?
The IUPAC name of (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one (CID 5348394) is (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one is CNc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one?
The InChIKey is AIUHEKMBOKJZTM-SREVYHEPSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-18-14-9-12(20(22)23)3-4-13(14)19-7-6-15(21)11-2-5-16-17(8-11)25-10-24-16/h2-9,18-19H,10H2,1H3/b7-6-.
What are the key properties of (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one?
(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one has a molecular weight of 341.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one is sourced from PubChem (CID 5348394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).