2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid

C16H11NO6 — CID 2752885

IUPAC2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
SMILESO=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)O
InChIInChI=1S/C16H11NO6/c18-15(19)13-4-2-1-3-12(13)14(16(20)21)9-10-5-7-11(8-6-10)17(22)23/h1-9H,(H,18,19)(H,20,21)
InChIKeyFAEALMZEEPUTRR-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid

2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid (PubChem CID 2752885) has the molecular formula C16H11NO6 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
PubChem CID2752885
Molecular FormulaC16H11NO6
Molecular Weight313.27 g/mol
Exact Mass313.06
IUPAC Name2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
SMILESO=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)O
InChIInChI=1S/C16H11NO6/c18-15(19)13-4-2-1-3-12(13)14(16(20)21)9-10-5-7-11(8-6-10)17(22)23/h1-9H,(H,18,19)(H,20,21)
InChIKeyFAEALMZEEPUTRR-UHFFFAOYSA-N
XLogP2.92
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate
CID 7055738
(Z)-2-(2,4-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 112721174
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
CID 54296204
2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
CID 151541425
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid (CID 2752885) is 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid is O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid?
The InChIKey is FAEALMZEEPUTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO6/c18-15(19)13-4-2-1-3-12(13)14(16(20)21)9-10-5-7-11(8-6-10)17(22)23/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid?
2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid has a molecular weight of 313.27 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 2752885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).