[(4-chlorophenyl)methylideneamino] acetate

C9H8ClNO2 — CID 57215525

IUPAC[(4-chlorophenyl)methylideneamino] acetate
SMILESCC(=O)ON=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO2/c1-7(12)13-11-6-8-2-4-9(10)5-3-8/h2-6H,1H3
InChIKeyRNCVDSALFJWIRJ-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.24
Rot. Bonds2

About [(4-chlorophenyl)methylideneamino] acetate

[(4-chlorophenyl)methylideneamino] acetate (PubChem CID 57215525) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is [(4-chlorophenyl)methylideneamino] acetate.

Molecular Properties

Compound Name[(4-chlorophenyl)methylideneamino] acetate
PubChem CID57215525
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name[(4-chlorophenyl)methylideneamino] acetate
SMILESCC(=O)ON=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClNO2/c1-7(12)13-11-6-8-2-4-9(10)5-3-8/h2-6H,1H3
InChIKeyRNCVDSALFJWIRJ-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
[(E)-[4-(diethylamino)phenyl]methylideneamino] acetate
CID 87078724
(Z)-1-(4-chlorophenyl)-N-methoxymethanimine
CID 5374184
[(E)-(2,6-dichlorophenyl)methylideneamino] acetate
CID 165348151
2-[(4-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 3080856
[(E)-(4-ethoxyphenyl)methylideneamino] 4-chlorobenzoate
CID 6873737
[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
CID 2739093
[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
CID 2739245
[(E)-2-(4-chlorophenyl)ethenyl] acetate
CID 102224059
methyl N-[(Z)-(4-chlorophenyl)methylideneamino]carbamate
CID 5417418
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
[(E)-9H-thioxanthen-2-ylmethylideneamino] acetate
CID 143673093

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)methylideneamino] acetate?
The IUPAC name of [(4-chlorophenyl)methylideneamino] acetate (CID 57215525) is [(4-chlorophenyl)methylideneamino] acetate.
What is the SMILES notation for [(4-chlorophenyl)methylideneamino] acetate?
The canonical SMILES for [(4-chlorophenyl)methylideneamino] acetate is CC(=O)ON=Cc1ccc(Cl)cc1.
What is the InChIKey of [(4-chlorophenyl)methylideneamino] acetate?
The InChIKey is RNCVDSALFJWIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c1-7(12)13-11-6-8-2-4-9(10)5-3-8/h2-6H,1H3.
What are the key properties of [(4-chlorophenyl)methylideneamino] acetate?
[(4-chlorophenyl)methylideneamino] acetate has a molecular weight of 197.62 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)methylideneamino] acetate is sourced from PubChem (CID 57215525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).