4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid

C11H10ClNO5 — CID 76974995

IUPAC4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10ClNO5/c1-7(4-11(14)15)6-18-8-2-3-10(13(16)17)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)
InChIKeyQNDZSWWEZIDBEJ-UHFFFAOYSA-N
MW271.66 g/mol
LogP2.66
Rot. Bonds5

About 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid

4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid (PubChem CID 76974995) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
PubChem CID76974995
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10ClNO5/c1-7(4-11(14)15)6-18-8-2-3-10(13(16)17)9(12)5-8/h2-5H,6H2,1H3,(H,14,15)
InChIKeyQNDZSWWEZIDBEJ-UHFFFAOYSA-N
XLogP2.66
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-(3-chloro-4-nitrophenoxy)-1-cyclopropylethanone
CID 63904601
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
2-(3-chloro-4-nitrophenoxy)-1-cyclohexylethanone
CID 115595147
2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid (CID 76974995) is 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid is CC(=CC(=O)O)COc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is QNDZSWWEZIDBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-7(4-11(14)15)6-18-8-2-3-10(13(16)17)9(12)5-8/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid?
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 271.66 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 76974995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).