2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid

C15H11NO5 — CID 134974450

IUPAC2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1/C=C/c1ccc(O)cc1
InChIInChI=1S/C15H11NO5/c17-13-7-2-10(3-8-13)1-4-11-5-6-12(16(20)21)9-14(11)15(18)19/h1-9,17H,(H,18,19)/b4-1+
InChIKeyPKELOKJMSSAULA-DAFODLJHSA-N
MW285.26 g/mol
LogP3.17
Rot. Bonds4

About 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid

2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid (PubChem CID 134974450) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid
PubChem CID134974450
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1/C=C/c1ccc(O)cc1
InChIInChI=1S/C15H11NO5/c17-13-7-2-10(3-8-13)1-4-11-5-6-12(16(20)21)9-14(11)15(18)19/h1-9,17H,(H,18,19)/b4-1+
InChIKeyPKELOKJMSSAULA-DAFODLJHSA-N
XLogP3.17
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
CID 134086634
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
CID 70504973
bis(4-nitrophthalic acid);zirconium
CID 5176883
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
CID 2749348
5-[2-(4-hydroxyphenyl)ethenyl]-4-nitrobenzene-1,3-diol
CID 148920501
4-[(E)-2-(5-nitro-2-pyridinyl)ethenyl]phenol
CID 137308663
2-[(carbamoylhydrazinylidene)methyl]-5-nitrobenzoic acid
CID 168532409
2-iodo-5-nitrobenzoic acid
CID 3848745
CID 161054765
CID 161054765
5-nitro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472503

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid (CID 134974450) is 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1/C=C/c1ccc(O)cc1.
What is the InChIKey of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid?
The InChIKey is PKELOKJMSSAULA-DAFODLJHSA-N. The full InChI is InChI=1S/C15H11NO5/c17-13-7-2-10(3-8-13)1-4-11-5-6-12(16(20)21)9-14(11)15(18)19/h1-9,17H,(H,18,19)/b4-1+.
What are the key properties of 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid?
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid has a molecular weight of 285.26 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid is sourced from PubChem (CID 134974450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).