tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate

C12H15ClN2O2 — CID 6909971

IUPACtert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H,15,16)/b14-8+
InChIKeyIHJSHLFIIBXUNW-RIYZIHGNSA-N
MW254.72 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate (PubChem CID 6909971) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate
PubChem CID6909971
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Nametert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H,15,16)/b14-8+
InChIKeyIHJSHLFIIBXUNW-RIYZIHGNSA-N
XLogP3.20
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.20
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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Related Compounds

4-Chlorobenzaldehyde semicarbazone
CID 9566093
methyl 2-[(E)-(2-chlorophenyl)methylidene]-1-hydrazinecarboxylate
CID 6861690
ethyl N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]carbamate
CID 9647141
Ethyl 2-benzylidenehydrazinecarboxylate
CID 5368159
Ethyl 2-(4-chlorobenzylidene)hydrazinecarboxylate
CID 6861624
Carbazic acid, 2-(2,4-dichlorobenzylidene)-, ethyl ester
CID 6861625
Carbazic acid, 2-(2,6-dichlorobenzylidene)-, ethyl ester
CID 6899027
Benzaldehyde (tert-butoxycarbonyl)hydrazone
CID 6898710
(E)-tert-Butyl 4-chlorobenzylidenecarbamate
CID 11160790
Methyl N-(2,4-dichlorobenzylideneamino)carbamate
CID 6861903
ethyl (2E)-2-(2,3-dichlorobenzylidene)hydrazinecarboxylate
CID 6901782
Ethyl hydrogen [(4-chlorophenyl)methylidene]carbonohydrazonate
CID 276036

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate (CID 6909971) is tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate?
The InChIKey is IHJSHLFIIBXUNW-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-14-8-9-4-6-10(13)7-5-9/h4-8H,1-3H3,(H,15,16)/b14-8+.
What are the key properties of tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(4-chlorophenyl)methylideneamino]carbamate has a molecular weight of 254.72 g/mol, XLogP of 3.20, 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)-(4-chlorophenyl)methylideneamino]carbamate is sourced from PubChem (CID 6909971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).