tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate

C12H14Cl2N2O2 — CID 6909980

IUPACtert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)10(14)6-8/h4-7H,1-3H3,(H,16,17)/b15-7+
InChIKeyNBFKZNXSADDTSY-VIZOYTHASA-N
MW289.16 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate (PubChem CID 6909980) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
PubChem CID6909980
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Nametert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)10(14)6-8/h4-7H,1-3H3,(H,16,17)/b15-7+
InChIKeyNBFKZNXSADDTSY-VIZOYTHASA-N
XLogP3.85
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.85
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 tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate (CID 6909980) is tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate?
The InChIKey is NBFKZNXSADDTSY-VIZOYTHASA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)10(14)6-8/h4-7H,1-3H3,(H,16,17)/b15-7+.
What are the key properties of tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate has a molecular weight of 289.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 6909980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).