2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid

C11H10ClNO5 — CID 5358845

IUPAC2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid
SMILESC/C(=C\c1cc(Cl)ccc1OCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO5/c1-7(13(16)17)4-8-5-9(12)2-3-10(8)18-6-11(14)15/h2-5H,6H2,1H3,(H,14,15)/b7-4+
InChIKeyXTBZIKBZNSUCBI-QPJJXVBHSA-N
MW271.66 g/mol
LogP2.44
Rot. Bonds5

About 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid

2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid (PubChem CID 5358845) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid
PubChem CID5358845
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid
SMILESC/C(=C\c1cc(Cl)ccc1OCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO5/c1-7(13(16)17)4-8-5-9(12)2-3-10(8)18-6-11(14)15/h2-5H,6H2,1H3,(H,14,15)/b7-4+
InChIKeyXTBZIKBZNSUCBI-QPJJXVBHSA-N
XLogP2.44
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.44
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 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid (CID 5358845) is 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid is C/C(=C\c1cc(Cl)ccc1OCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid?
The InChIKey is XTBZIKBZNSUCBI-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-7(13(16)17)4-8-5-9(12)2-3-10(8)18-6-11(14)15/h2-5H,6H2,1H3,(H,14,15)/b7-4+.
What are the key properties of 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid?
2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid has a molecular weight of 271.66 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(E)-2-nitroprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 5358845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).