2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid

C13H18ClNO3 — CID 173280113

IUPAC2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid
SMILESCC1=C(C)CC(C(C)ON=CC(=O)O)=C(CCl)C1
InChIInChI=1S/C13H18ClNO3/c1-8-4-11(6-14)12(5-9(8)2)10(3)18-15-7-13(16)17/h7,10H,4-6H2,1-3H3,(H,16,17)
InChIKeyVQSMBWIHVGGBFV-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.13
Rot. Bonds5

About 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid

2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid (PubChem CID 173280113) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid
PubChem CID173280113
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid
SMILESCC1=C(C)CC(C(C)ON=CC(=O)O)=C(CCl)C1
InChIInChI=1S/C13H18ClNO3/c1-8-4-11(6-14)12(5-9(8)2)10(3)18-15-7-13(16)17/h7,10H,4-6H2,1-3H3,(H,16,17)
InChIKeyVQSMBWIHVGGBFV-UHFFFAOYSA-N
XLogP3.13
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid?
The IUPAC name of 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid (CID 173280113) is 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid.
What is the SMILES notation for 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid?
The canonical SMILES for 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid is CC1=C(C)CC(C(C)ON=CC(=O)O)=C(CCl)C1.
What is the InChIKey of 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid?
The InChIKey is VQSMBWIHVGGBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8-4-11(6-14)12(5-9(8)2)10(3)18-15-7-13(16)17/h7,10H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid?
2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid has a molecular weight of 271.74 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(chloromethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]ethoxyimino]acetic acid is sourced from PubChem (CID 173280113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).