3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid

C12H11Cl2NO5 — CID 67914060

IUPAC3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid
SMILESC/C(=C/c1ccc(OCCC(=O)O)c(Cl)c1Cl)[N+](=O)[O-]
InChIInChI=1S/C12H11Cl2NO5/c1-7(15(18)19)6-8-2-3-9(12(14)11(8)13)20-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)/b7-6-
InChIKeyWELZRTARPAAYAH-SREVYHEPSA-N
MW320.13 g/mol
LogP3.48
Rot. Bonds6

About 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid

3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid (PubChem CID 67914060) has the molecular formula C12H11Cl2NO5 and a molecular weight of 320.13 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid
PubChem CID67914060
Molecular FormulaC12H11Cl2NO5
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid
SMILESC/C(=C/c1ccc(OCCC(=O)O)c(Cl)c1Cl)[N+](=O)[O-]
InChIInChI=1S/C12H11Cl2NO5/c1-7(15(18)19)6-8-2-3-9(12(14)11(8)13)20-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)/b7-6-
InChIKeyWELZRTARPAAYAH-SREVYHEPSA-N
XLogP3.48
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 53.48
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

sodium 4-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]butanoate
CID 86742221
3-(2-chloro-3-hydroxyphenoxy)propanoic acid
CID 138109800
1,2,3-trimethoxy-4-[(E)-2-nitroprop-1-enyl]benzene
CID 6537121
2-[4-[(Z)-2-(benzenesulfonyl)-3-oxobut-1-enyl]-2,3-dichlorophenoxy]acetic acid
CID 90679206
4-chloro-2-fluoro-1-(2-nitroprop-1-enyl)benzene
CID 123795160
3-(4-fluoro-2-formylphenoxy)propanoic acid
CID 107697641
sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate
CID 86742222
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2,4-dimethoxy-1-[(Z)-2-nitroprop-1-enyl]benzene
CID 5374508
2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 134610819
4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride
CID 54278590

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid (CID 67914060) is 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid is C/C(=C/c1ccc(OCCC(=O)O)c(Cl)c1Cl)[N+](=O)[O-].
What is the InChIKey of 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is WELZRTARPAAYAH-SREVYHEPSA-N. The full InChI is InChI=1S/C12H11Cl2NO5/c1-7(15(18)19)6-8-2-3-9(12(14)11(8)13)20-5-4-10(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)/b7-6-.
What are the key properties of 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid?
3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 320.13 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloro-4-[(Z)-2-nitroprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 67914060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).