4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C16H12N2O6 — CID 108730194

IUPAC4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C16H12N2O6/c19-14-7-4-11(16(21)22)9-13(14)17-15(20)8-3-10-1-5-12(6-2-10)18(23)24/h1-9,19H,(H,17,20)(H,21,22)/b8-3+
InChIKeyFCYWNKNUDYGLCO-FPYGCLRLSA-N
MW328.28 g/mol
LogP2.65
Rot. Bonds5

About 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 108730194) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID108730194
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C16H12N2O6/c19-14-7-4-11(16(21)22)9-13(14)17-15(20)8-3-10-1-5-12(6-2-10)18(23)24/h1-9,19H,(H,17,20)(H,21,22)/b8-3+
InChIKeyFCYWNKNUDYGLCO-FPYGCLRLSA-N
XLogP2.65
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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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Related Compounds

(E)-3-(4-aminophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84552120
(E)-3-(4-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 17342492
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
CID 174548810
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-3-(3-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84554354
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 108730194) is 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is FCYWNKNUDYGLCO-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H12N2O6/c19-14-7-4-11(16(21)22)9-13(14)17-15(20)8-3-10-1-5-12(6-2-10)18(23)24/h1-9,19H,(H,17,20)(H,21,22)/b8-3+.
What are the key properties of 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 328.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108730194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).