2-chloro-2-(3-nitrophenoxy)acetic acid

C8H6ClNO5 — CID 87465859

IUPAC2-chloro-2-(3-nitrophenoxy)acetic acid
SMILESO=C(O)C(Cl)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO5/c9-7(8(11)12)15-6-3-1-2-5(4-6)10(13)14/h1-4,7H,(H,11,12)
InChIKeyWNJALJHITITUAK-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.62
Rot. Bonds4

About 2-chloro-2-(3-nitrophenoxy)acetic acid

2-chloro-2-(3-nitrophenoxy)acetic acid (PubChem CID 87465859) has the molecular formula C8H6ClNO5 and a molecular weight of 231.59 g/mol. Its IUPAC name is 2-chloro-2-(3-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(3-nitrophenoxy)acetic acid
PubChem CID87465859
Molecular FormulaC8H6ClNO5
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name2-chloro-2-(3-nitrophenoxy)acetic acid
SMILESO=C(O)C(Cl)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6ClNO5/c9-7(8(11)12)15-6-3-1-2-5(4-6)10(13)14/h1-4,7H,(H,11,12)
InChIKeyWNJALJHITITUAK-UHFFFAOYSA-N
XLogP1.62
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
CID 174652419
CID 174652419
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
4,4,4-trifluoro-3-(3-nitrophenoxy)butanoic acid
CID 63073804
(2R)-3-(3-nitrophenyl)-2-phenoxypropanoic acid
CID 100548183
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
magnesium 2-(3-nitrophenyl)peroxycarbonylbutanoic acid
CID 173331652
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
3-chloro-2-(3-nitrophenoxy)benzoic acid
CID 104629375
chlorooxy-(3-nitrophenoxy)borinic acid
CID 174709712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3-nitrophenoxy)acetic acid?
The IUPAC name of 2-chloro-2-(3-nitrophenoxy)acetic acid (CID 87465859) is 2-chloro-2-(3-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-chloro-2-(3-nitrophenoxy)acetic acid?
The canonical SMILES for 2-chloro-2-(3-nitrophenoxy)acetic acid is O=C(O)C(Cl)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-2-(3-nitrophenoxy)acetic acid?
The InChIKey is WNJALJHITITUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5/c9-7(8(11)12)15-6-3-1-2-5(4-6)10(13)14/h1-4,7H,(H,11,12).
What are the key properties of 2-chloro-2-(3-nitrophenoxy)acetic acid?
2-chloro-2-(3-nitrophenoxy)acetic acid has a molecular weight of 231.59 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-nitrophenoxy)acetic acid is sourced from PubChem (CID 87465859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).