4-[(E)-2-nitroethenyl]benzoic acid

C9H7NO4 — CID 7016907

IUPAC4-[(E)-2-nitroethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)/b6-5+
InChIKeyGFQGFOJCOPZGPB-AATRIKPKSA-N
MW193.16 g/mol
LogP1.63
Rot. Bonds3

About 4-[(E)-2-nitroethenyl]benzoic acid

4-[(E)-2-nitroethenyl]benzoic acid (PubChem CID 7016907) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 4-[(E)-2-nitroethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-nitroethenyl]benzoic acid
PubChem CID7016907
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name4-[(E)-2-nitroethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)/b6-5+
InChIKeyGFQGFOJCOPZGPB-AATRIKPKSA-N
XLogP1.63
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773
1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421
4-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 1087199
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
CID 6440938
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-nitroethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-nitroethenyl]benzoic acid (CID 7016907) is 4-[(E)-2-nitroethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-nitroethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-nitroethenyl]benzoic acid is O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(E)-2-nitroethenyl]benzoic acid?
The InChIKey is GFQGFOJCOPZGPB-AATRIKPKSA-N. The full InChI is InChI=1S/C9H7NO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-6H,(H,11,12)/b6-5+.
What are the key properties of 4-[(E)-2-nitroethenyl]benzoic acid?
4-[(E)-2-nitroethenyl]benzoic acid has a molecular weight of 193.16 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-nitroethenyl]benzoic acid is sourced from PubChem (CID 7016907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).