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

C12H12ClNO5 — CID 154093782

IUPAC2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
SMILESCCC(=Cc1ccc(OCC(=O)O)c(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO5/c1-2-9(14(17)18)5-8-3-4-11(10(13)6-8)19-7-12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyAMLJTWHGEVKMDZ-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.83
Rot. Bonds6

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

2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid (PubChem CID 154093782) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
PubChem CID154093782
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid
SMILESCCC(=Cc1ccc(OCC(=O)O)c(Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO5/c1-2-9(14(17)18)5-8-3-4-11(10(13)6-8)19-7-12(15)16/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyAMLJTWHGEVKMDZ-UHFFFAOYSA-N
XLogP2.83
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.83
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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Related Compounds

3-chloro-4-(2-oxobutoxy)benzaldehyde
CID 62039792
2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
2-[2-chloro-4-[(E)-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 90643017
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[2-chloro-4-(2-nitroethenyl)phenoxy]acetamide
CID 3597054
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-fluoro-4-[(Z)-2-nitrobut-1-enyl]phenol
CID 107693509
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid (CID 154093782) is 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid is CCC(=Cc1ccc(OCC(=O)O)c(Cl)c1)[N+](=O)[O-].
What is the InChIKey of 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid?
The InChIKey is AMLJTWHGEVKMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-2-9(14(17)18)5-8-3-4-11(10(13)6-8)19-7-12(15)16/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid?
2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid has a molecular weight of 285.68 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(2-nitrobut-1-enyl)phenoxy]acetic acid is sourced from PubChem (CID 154093782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).