3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid

C13H10N2O4 — CID 835173

IUPAC3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/b8-6+
InChIKeyCYNCWVWKWZDOOE-SOFGYWHQSA-N
MW258.23 g/mol
LogP2.42
Rot. Bonds4

About 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid (PubChem CID 835173) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
PubChem CID835173
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/b8-6+
InChIKeyCYNCWVWKWZDOOE-SOFGYWHQSA-N
XLogP2.42
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid (CID 835173) is 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1.
What is the InChIKey of 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is CYNCWVWKWZDOOE-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/b8-6+.
What are the key properties of 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 835173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).