methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate

C9H8Cl2N2O2 — CID 6861903

IUPACmethyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2N2O2/c1-15-9(14)13-12-5-6-2-3-7(10)4-8(6)11/h2-5H,1H3,(H,13,14)/b12-5+
InChIKeyDSMXIGPLIIYFNC-LFYBBSHMSA-N
MW247.08 g/mol
LogP2.68
Rot. Bonds2

About methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate

methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate (PubChem CID 6861903) has the molecular formula C9H8Cl2N2O2 and a molecular weight of 247.08 g/mol. Its IUPAC name is methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate
PubChem CID6861903
Molecular FormulaC9H8Cl2N2O2
Molecular Weight247.08 g/mol
Exact Mass246.00
IUPAC Namemethyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H8Cl2N2O2/c1-15-9(14)13-12-5-6-2-3-7(10)4-8(6)11/h2-5H,1H3,(H,13,14)/b12-5+
InChIKeyDSMXIGPLIIYFNC-LFYBBSHMSA-N
XLogP2.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate (CID 6861903) is methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate is COC(=O)N/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate?
The InChIKey is DSMXIGPLIIYFNC-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2/c1-15-9(14)13-12-5-6-2-3-7(10)4-8(6)11/h2-5H,1H3,(H,13,14)/b12-5+.
What are the key properties of methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate?
methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate has a molecular weight of 247.08 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(2,4-dichlorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 6861903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).