[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C19H16N2O7 — CID 6219876

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O7/c1-12-8-14(21(24)25)4-5-15(12)20-18(22)10-26-19(23)7-3-13-2-6-16-17(9-13)28-11-27-16/h2-9H,10-11H2,1H3,(H,20,22)/b7-3+
InChIKeyNWLXWMFPCVJHCM-XVNBXDOJSA-N
MW384.34 g/mol
LogP2.83
Rot. Bonds6

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 6219876) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID6219876
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O7/c1-12-8-14(21(24)25)4-5-15(12)20-18(22)10-26-19(23)7-3-13-2-6-16-17(9-13)28-11-27-16/h2-9H,10-11H2,1H3,(H,20,22)/b7-3+
InChIKeyNWLXWMFPCVJHCM-XVNBXDOJSA-N
XLogP2.83
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate 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

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621765
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623874
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953262
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852497
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 16960488
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857121
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 6219876) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is NWLXWMFPCVJHCM-XVNBXDOJSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-12-8-14(21(24)25)4-5-15(12)20-18(22)10-26-19(23)7-3-13-2-6-16-17(9-13)28-11-27-16/h2-9H,10-11H2,1H3,(H,20,22)/b7-3+.
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 384.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 6219876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).