(2S)-2-(4-nitrophenoxy)butanoate

C10H10NO5- — CID 7858570

IUPAC(2S)-2-(4-nitrophenoxy)butanoate
SMILESCC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C10H11NO5/c1-2-9(10(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)/p-1/t9-/m0/s1
InChIKeyYPBRRZJQNAFLIJ-VIFPVBQESA-M
MW224.19 g/mol
LogP0.50
Rot. Bonds5

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

(2S)-2-(4-nitrophenoxy)butanoate (PubChem CID 7858570) has the molecular formula C10H10NO5- and a molecular weight of 224.19 g/mol. Its IUPAC name is (2S)-2-(4-nitrophenoxy)butanoate.

Molecular Properties

Compound Name(2S)-2-(4-nitrophenoxy)butanoate
PubChem CID7858570
Molecular FormulaC10H10NO5-
Molecular Weight224.19 g/mol
Exact Mass224.06
IUPAC Name(2S)-2-(4-nitrophenoxy)butanoate
SMILESCC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C10H11NO5/c1-2-9(10(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)/p-1/t9-/m0/s1
InChIKeyYPBRRZJQNAFLIJ-VIFPVBQESA-M
XLogP0.50
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.50
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

(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389
(2S)-2-(4-methoxyphenoxy)butanoate
CID 7269180
(2S)-2-(4-fluorophenoxy)butanoate
CID 7269182
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
[4-(4-nitrophenoxy)phenyl] 2-[4-(4-chlorophenoxy)phenoxy]pentanoate
CID 14498574
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrophenoxy)butanoate?
The IUPAC name of (2S)-2-(4-nitrophenoxy)butanoate (CID 7858570) is (2S)-2-(4-nitrophenoxy)butanoate.
What is the SMILES notation for (2S)-2-(4-nitrophenoxy)butanoate?
The canonical SMILES for (2S)-2-(4-nitrophenoxy)butanoate is CC[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-(4-nitrophenoxy)butanoate?
The InChIKey is YPBRRZJQNAFLIJ-VIFPVBQESA-M. The full InChI is InChI=1S/C10H11NO5/c1-2-9(10(12)13)16-8-5-3-7(4-6-8)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-(4-nitrophenoxy)butanoate?
(2S)-2-(4-nitrophenoxy)butanoate has a molecular weight of 224.19 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrophenoxy)butanoate is sourced from PubChem (CID 7858570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).