2-(4,5-dichloro-2-nitrophenoxy)butanoic acid

C10H9Cl2NO5 — CID 57418653

IUPAC2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
SMILESCCC(Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H9Cl2NO5/c1-2-8(10(14)15)18-9-4-6(12)5(11)3-7(9)13(16)17/h3-4,8H,2H2,1H3,(H,14,15)
InChIKeyFTPUODKSQJIQTI-UHFFFAOYSA-N
MW294.09 g/mol
LogP3.14
Rot. Bonds5

About 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid

2-(4,5-dichloro-2-nitrophenoxy)butanoic acid (PubChem CID 57418653) has the molecular formula C10H9Cl2NO5 and a molecular weight of 294.09 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
PubChem CID57418653
Molecular FormulaC10H9Cl2NO5
Molecular Weight294.09 g/mol
Exact Mass292.99
IUPAC Name2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
SMILESCCC(Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H9Cl2NO5/c1-2-8(10(14)15)18-9-4-6(12)5(11)3-7(9)13(16)17/h3-4,8H,2H2,1H3,(H,14,15)
InChIKeyFTPUODKSQJIQTI-UHFFFAOYSA-N
XLogP3.14
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 53.14
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

2-(4,5-dichloro-2-nitrophenoxy)butanehydrazide
CID 107501714
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
CID 107501296
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid?
The IUPAC name of 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid (CID 57418653) is 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid is CCC(Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid?
The InChIKey is FTPUODKSQJIQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO5/c1-2-8(10(14)15)18-9-4-6(12)5(11)3-7(9)13(16)17/h3-4,8H,2H2,1H3,(H,14,15).
What are the key properties of 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid?
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid has a molecular weight of 294.09 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 57418653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).