(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H14ClNO3 — CID 88768914

IUPAC(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=N/Oc2ccc(Cl)cc2)[C@H]1C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-13(2)10(11(13)12(16)17)7-15-18-9-5-3-8(14)4-6-9/h3-7,10-11H,1-2H3,(H,16,17)/b15-7+/t10?,11-/m0/s1
InChIKeyJHJARFDOHKQYQB-DDKGTAORSA-N
MW267.71 g/mol
LogP3.06
Rot. Bonds4

About (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 88768914) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID88768914
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=N/Oc2ccc(Cl)cc2)[C@H]1C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-13(2)10(11(13)12(16)17)7-15-18-9-5-3-8(14)4-6-9/h3-7,10-11H,1-2H3,(H,16,17)/b15-7+/t10?,11-/m0/s1
InChIKeyJHJARFDOHKQYQB-DDKGTAORSA-N
XLogP3.06
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738359
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54049478
trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 54219780
2,2-dimethyl-3-[(E)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 12926829
2,2-dimethyl-3-[(Z)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 88709106
cis-(1R,3R)-3-(butan-2-yloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88772166
trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 173439114
2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 13080565
trans-(1R,3R)-2,2-dimethyl-3-[1,2,2-trichloro-2-(4-chlorophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 54452373
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 54466422

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 88768914) is (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=N/Oc2ccc(Cl)cc2)[C@H]1C(=O)O.
What is the InChIKey of (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JHJARFDOHKQYQB-DDKGTAORSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-13(2)10(11(13)12(16)17)7-15-18-9-5-3-8(14)4-6-9/h3-7,10-11H,1-2H3,(H,16,17)/b15-7+/t10?,11-/m0/s1.
What are the key properties of (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 88768914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).