5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid

C17H12N2O7 — CID 1369361

IUPAC5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H12N2O7/c20-15(5-4-10-2-1-3-14(6-10)19(25)26)18-13-8-11(16(21)22)7-12(9-13)17(23)24/h1-9H,(H,18,20)(H,21,22)(H,23,24)/b5-4+
InChIKeyJFSFSIGSOADOOS-SNAWJCMRSA-N
MW356.29 g/mol
LogP2.64
Rot. Bonds6

About 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid

5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 1369361) has the molecular formula C17H12N2O7 and a molecular weight of 356.29 g/mol. Its IUPAC name is 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID1369361
Molecular FormulaC17H12N2O7
Molecular Weight356.29 g/mol
Exact Mass356.06
IUPAC Name5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C17H12N2O7/c20-15(5-4-10-2-1-3-14(6-10)19(25)26)18-13-8-11(16(21)22)7-12(9-13)17(23)24/h1-9H,(H,18,20)(H,21,22)(H,23,24)/b5-4+
InChIKeyJFSFSIGSOADOOS-SNAWJCMRSA-N
XLogP2.64
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.64
H-Bond Donors ≤ 53
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 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid (CID 1369361) is 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is JFSFSIGSOADOOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H12N2O7/c20-15(5-4-10-2-1-3-14(6-10)19(25)26)18-13-8-11(16(21)22)7-12(9-13)17(23)24/h1-9H,(H,18,20)(H,21,22)(H,23,24)/b5-4+.
What are the key properties of 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 356.29 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 1369361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).