tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

C13H17BrN2O4 — CID 135647526

IUPACtert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1cc(/C=N/NC(=O)OC(C)(C)C)c(Br)cc1O
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)16-15-7-8-5-11(19-4)10(17)6-9(8)14/h5-7,17H,1-4H3,(H,16,18)/b15-7+
InChIKeyCMAWCXVSRGONIX-VIZOYTHASA-N
MW345.19 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (PubChem CID 135647526) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
PubChem CID135647526
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nametert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCOc1cc(/C=N/NC(=O)OC(C)(C)C)c(Br)cc1O
InChIInChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)16-15-7-8-5-11(19-4)10(17)6-9(8)14/h5-7,17H,1-4H3,(H,16,18)/b15-7+
InChIKeyCMAWCXVSRGONIX-VIZOYTHASA-N
XLogP3.02
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
CID 6909993
tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135642273
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
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-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 137077195
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-3,5-dihydroxybenzamide
CID 129396730
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169468785
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
4-bromo-2-methoxy-5-[(E)-(sulfanylhydrazinylidene)methyl]phenol
CID 164566061

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (CID 135647526) is tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is COc1cc(/C=N/NC(=O)OC(C)(C)C)c(Br)cc1O.
What is the InChIKey of tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is CMAWCXVSRGONIX-VIZOYTHASA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)16-15-7-8-5-11(19-4)10(17)6-9(8)14/h5-7,17H,1-4H3,(H,16,18)/b15-7+.
What are the key properties of tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
tert-butyl N-[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 345.19 g/mol, XLogP of 3.02, 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-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135647526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).