methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

C17H14N2O5 — CID 692360

IUPACmethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N2O5/c1-24-17(21)13-5-3-6-14(11-13)18-16(20)9-8-12-4-2-7-15(10-12)19(22)23/h2-11H,1H3,(H,18,20)/b9-8+
InChIKeyOYJYVCBAXAEMCJ-CMDGGOBGSA-N
MW326.31 g/mol
LogP3.03
Rot. Bonds5

About methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 692360) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
PubChem CID692360
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namemethyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H14N2O5/c1-24-17(21)13-5-3-6-14(11-13)18-16(20)9-8-12-4-2-7-15(10-12)19(22)23/h2-11H,1H3,(H,18,20)/b9-8+
InChIKeyOYJYVCBAXAEMCJ-CMDGGOBGSA-N
XLogP3.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate (CID 692360) is methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is OYJYVCBAXAEMCJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-24-17(21)13-5-3-6-14(11-13)18-16(20)9-8-12-4-2-7-15(10-12)19(22)23/h2-11H,1H3,(H,18,20)/b9-8+.
What are the key properties of methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 326.31 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 692360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).