2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate

C16H9NO6-2 — CID 7055738

IUPAC2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate
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)/p-2
InChIKeyFAEALMZEEPUTRR-UHFFFAOYSA-L
MW311.25 g/mol
LogP0.25
Rot. Bonds5

About 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate

2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate (PubChem CID 7055738) has the molecular formula C16H9NO6-2 and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate.

Molecular Properties

Compound Name2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate
PubChem CID7055738
Molecular FormulaC16H9NO6-2
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate
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)/p-2
InChIKeyFAEALMZEEPUTRR-UHFFFAOYSA-L
XLogP0.25
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-carboxy-2-(4-nitrophenyl)ethenyl]benzoic acid
CID 2752885
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
2-anilino-3-(4-nitrophenyl)prop-2-enoic acid
CID 151541425
(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 9031214
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 736695
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-3-(4-nitrophenyl)-2-sulfanylprop-2-enoic acid
CID 66488736
3-(4-chlorophenyl)-2-(4-nitrophenyl)prop-2-enoic acid
CID 5185595
trimagnesium;phthalate
CID 142758668
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
CID 74426794

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate?
The IUPAC name of 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate (CID 7055738) is 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate.
What is the SMILES notation for 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate?
The canonical SMILES for 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate is O=C([O-])C(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate?
The InChIKey is FAEALMZEEPUTRR-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate?
2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate has a molecular weight of 311.25 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxylato-2-(4-nitrophenyl)ethenyl]benzoate is sourced from PubChem (CID 7055738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).