dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate

C19H16N2O7 — CID 1371219

IUPACdimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H16N2O7/c1-27-18(23)13-7-8-15(19(24)28-2)16(11-13)20-17(22)9-6-12-4-3-5-14(10-12)21(25)26/h3-11H,1-2H3,(H,20,22)/b9-6+
InChIKeyUKIBYSMBCFFWBV-RMKNXTFCSA-N
MW384.34 g/mol
LogP2.82
Rot. Bonds6

About dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1371219) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
PubChem CID1371219
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Namedimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H16N2O7/c1-27-18(23)13-7-8-15(19(24)28-2)16(11-13)20-17(22)9-6-12-4-3-5-14(10-12)21(25)26/h3-11H,1-2H3,(H,20,22)/b9-6+
InChIKeyUKIBYSMBCFFWBV-RMKNXTFCSA-N
XLogP2.82
TPSA124.84 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 ≤ 52.82
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 dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate 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

methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 17313314
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 3391251
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
(E)-3-(3-nitrophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 6289668
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate (CID 1371219) is dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is UKIBYSMBCFFWBV-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-27-18(23)13-7-8-15(19(24)28-2)16(11-13)20-17(22)9-6-12-4-3-5-14(10-12)21(25)26/h3-11H,1-2H3,(H,20,22)/b9-6+.
What are the key properties of dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 384.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1371219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).