ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

C11H13BrN2O4 — CID 135478861

IUPACethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C11H13BrN2O4/c1-3-18-11(16)14-13-6-7-4-8(12)10(15)9(5-7)17-2/h4-6,15H,3H2,1-2H3,(H,14,16)/b13-6+
InChIKeyPOHNGHAPUKNKKY-AWNIVKPZSA-N
MW317.14 g/mol
LogP2.24
Rot. Bonds4

About ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate

ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (PubChem CID 135478861) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
PubChem CID135478861
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Nameethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
SMILESCCOC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C11H13BrN2O4/c1-3-18-11(16)14-13-6-7-4-8(12)10(15)9(5-7)17-2/h4-6,15H,3H2,1-2H3,(H,14,16)/b13-6+
InChIKeyPOHNGHAPUKNKKY-AWNIVKPZSA-N
XLogP2.24
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.24
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

methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
CID 2643044
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate (CID 135478861) is ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is CCOC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
The InChIKey is POHNGHAPUKNKKY-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-3-18-11(16)14-13-6-7-4-8(12)10(15)9(5-7)17-2/h4-6,15H,3H2,1-2H3,(H,14,16)/b13-6+.
What are the key properties of ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate?
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate has a molecular weight of 317.14 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135478861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).