tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

C13H16Br2N2O4 — CID 135642273

IUPACtert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1cc(Br)c(Br)c(/C=N/NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C13H16Br2N2O4/c1-13(2,3)21-12(19)17-16-6-7-10(15)8(14)5-9(20-4)11(7)18/h5-6,18H,1-4H3,(H,17,19)/b16-6+
InChIKeyIYQVVLUDPMSPGH-OMCISZLKSA-N
MW424.09 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (PubChem CID 135642273) has the molecular formula C13H16Br2N2O4 and a molecular weight of 424.09 g/mol. Its IUPAC name is tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
PubChem CID135642273
Molecular FormulaC13H16Br2N2O4
Molecular Weight424.09 g/mol
Exact Mass421.95
IUPAC Nametert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1cc(Br)c(Br)c(/C=N/NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C13H16Br2N2O4/c1-13(2,3)21-12(19)17-16-6-7-10(15)8(14)5-9(20-4)11(7)18/h5-6,18H,1-4H3,(H,17,19)/b16-6+
InChIKeyIYQVVLUDPMSPGH-OMCISZLKSA-N
XLogP3.78
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135647526
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 135578539
tert-butyl N-[[2-hydroxy-3-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl]methylideneamino]carbamate
CID 4557367
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 136793261
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
CID 136695749
tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
CID 6909993
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135578986
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
3,4-dibromo-6-methoxy-2-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 3662486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (CID 135642273) is tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is COc1cc(Br)c(Br)c(/C=N/NC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is IYQVVLUDPMSPGH-OMCISZLKSA-N. The full InChI is InChI=1S/C13H16Br2N2O4/c1-13(2,3)21-12(19)17-16-6-7-10(15)8(14)5-9(20-4)11(7)18/h5-6,18H,1-4H3,(H,17,19)/b16-6+.
What are the key properties of tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 424.09 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135642273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).