tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate

C12H15IN2O3 — CID 135648465

IUPACtert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(O)c(I)c1
InChIInChI=1S/C12H15IN2O3/c1-12(2,3)18-11(17)15-14-7-8-4-5-10(16)9(13)6-8/h4-7,16H,1-3H3,(H,15,17)/b14-7+
InChIKeyFDAKGMUQYVXSEV-VGOFMYFVSA-N
MW362.17 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate (PubChem CID 135648465) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate
PubChem CID135648465
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Nametert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C/c1ccc(O)c(I)c1
InChIInChI=1S/C12H15IN2O3/c1-12(2,3)18-11(17)15-14-7-8-4-5-10(16)9(13)6-8/h4-7,16H,1-3H3,(H,15,17)/b14-7+
InChIKeyFDAKGMUQYVXSEV-VGOFMYFVSA-N
XLogP2.86
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
tert-butyl N-[(E)-1H-indol-6-ylmethylideneamino]carbamate
CID 71668946
tert-butyl N-[(E)-(3,5-difluorophenyl)methylideneamino]carbamate
CID 59016011
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
3-hydroxy-N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]benzamide
CID 137080354
2-chloro-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]benzamide
CID 135642762
N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135619927
5-bromo-N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 135643230
1-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]-3-(3-methylphenyl)urea
CID 137100184
N-[(4-hydroxy-3-iodophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3531966
5-bromo-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 136794132
tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate
CID 4557367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate (CID 135648465) is tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate is CC(C)(C)OC(=O)N/N=C/c1ccc(O)c(I)c1.
What is the InChIKey of tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate?
The InChIKey is FDAKGMUQYVXSEV-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-12(2,3)18-11(17)15-14-7-8-4-5-10(16)9(13)6-8/h4-7,16H,1-3H3,(H,15,17)/b14-7+.
What are the key properties of tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate has a molecular weight of 362.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(4-hydroxy-3-iodophenyl)methylideneamino]carbamate is sourced from PubChem (CID 135648465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).