[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate

C13H9Cl2NO3 — CID 91674094

IUPAC[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C13H9Cl2NO3/c1-8(17)19-16-7-9-5-6-12(18-9)10-3-2-4-11(14)13(10)15/h2-7H,1H3/b16-7+
InChIKeyOCWNVNJDJLUQBU-FRKPEAEDSA-N
MW298.13 g/mol
LogP4.15
Rot. Bonds3

About [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate

[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate (PubChem CID 91674094) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.13 g/mol. Its IUPAC name is [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate
PubChem CID91674094
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.13 g/mol
Exact Mass297.00
IUPAC Name[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C13H9Cl2NO3/c1-8(17)19-16-7-9-5-6-12(18-9)10-3-2-4-11(14)13(10)15/h2-7H,1H3/b16-7+
InChIKeyOCWNVNJDJLUQBU-FRKPEAEDSA-N
XLogP4.15
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 9075577
ethyl N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]carbamate
CID 9076133
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 94034259
[(E)-[5-(2,4-dibromophenyl)furan-2-yl]methylideneamino] acetate
CID 91674121
[(E)-(2,6-dichlorophenyl)methylideneamino] acetate
CID 165348151
[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate
CID 91674098
N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060910
4-bromo-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]benzamide
CID 2246358
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878
4-chloro-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]aniline
CID 50886197
2-(4-tert-butylphenoxy)-N-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 25251956
N-[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 6862986

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate?
The IUPAC name of [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate (CID 91674094) is [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate?
The canonical SMILES for [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate?
The InChIKey is OCWNVNJDJLUQBU-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c1-8(17)19-16-7-9-5-6-12(18-9)10-3-2-4-11(14)13(10)15/h2-7H,1H3/b16-7+.
What are the key properties of [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate?
[(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate has a molecular weight of 298.13 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino] acetate is sourced from PubChem (CID 91674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).