2-(4-chloro-2-nitrophenoxy)butanoate

C10H9ClNO5- — CID 57346613

IUPAC2-(4-chloro-2-nitrophenoxy)butanoate
SMILESCCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H10ClNO5/c1-2-8(10(13)14)17-9-4-3-6(11)5-7(9)12(15)16/h3-5,8H,2H2,1H3,(H,13,14)/p-1
InChIKeyZXLOQIZXAJSMPU-UHFFFAOYSA-M
MW258.64 g/mol
LogP1.16
Rot. Bonds5

About 2-(4-chloro-2-nitrophenoxy)butanoate

2-(4-chloro-2-nitrophenoxy)butanoate (PubChem CID 57346613) has the molecular formula C10H9ClNO5- and a molecular weight of 258.64 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)butanoate
PubChem CID57346613
Molecular FormulaC10H9ClNO5-
Molecular Weight258.64 g/mol
Exact Mass258.02
IUPAC Name2-(4-chloro-2-nitrophenoxy)butanoate
SMILESCCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-]
InChIInChI=1S/C10H10ClNO5/c1-2-8(10(13)14)17-9-4-3-6(11)5-7(9)12(15)16/h3-5,8H,2H2,1H3,(H,13,14)/p-1
InChIKeyZXLOQIZXAJSMPU-UHFFFAOYSA-M
XLogP1.16
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.64
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
2-(4-chloro-2-nitrophenoxy)-3-methoxypropanehydrazide
CID 103229241
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)butanoate?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)butanoate (CID 57346613) is 2-(4-chloro-2-nitrophenoxy)butanoate.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)butanoate?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)butanoate is CCC(Oc1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)butanoate?
The InChIKey is ZXLOQIZXAJSMPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClNO5/c1-2-8(10(13)14)17-9-4-3-6(11)5-7(9)12(15)16/h3-5,8H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 2-(4-chloro-2-nitrophenoxy)butanoate?
2-(4-chloro-2-nitrophenoxy)butanoate has a molecular weight of 258.64 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)butanoate is sourced from PubChem (CID 57346613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).