4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid

C11H11NO5 — CID 23456599

IUPAC4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(/C=C(\C)[N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-7(12(15)16)5-8-6-9(17-2)3-4-10(8)11(13)14/h3-6H,1-2H3,(H,13,14)/b7-5+
InChIKeyCRZLAJYLMYQUHQ-FNORWQNLSA-N
MW237.21 g/mol
LogP2.03
Rot. Bonds4

About 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid

4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid (PubChem CID 23456599) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
PubChem CID23456599
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(/C=C(\C)[N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-7(12(15)16)5-8-6-9(17-2)3-4-10(8)11(13)14/h3-6H,1-2H3,(H,13,14)/b7-5+
InChIKeyCRZLAJYLMYQUHQ-FNORWQNLSA-N
XLogP2.03
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.03
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 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid?
The IUPAC name of 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid (CID 23456599) is 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid is COc1ccc(C(=O)O)c(/C=C(\C)[N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid?
The InChIKey is CRZLAJYLMYQUHQ-FNORWQNLSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(12(15)16)5-8-6-9(17-2)3-4-10(8)11(13)14/h3-6H,1-2H3,(H,13,14)/b7-5+.
What are the key properties of 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid?
4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid has a molecular weight of 237.21 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(E)-2-nitroprop-1-enyl]benzoic acid is sourced from PubChem (CID 23456599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).