methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate

C16H15BrN2O3 — CID 5349783

IUPACmethyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-21-16(20)19-18-10-13-9-14(17)7-8-15(13)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)/b18-10-
InChIKeyPWXOXTWFAGDXIM-ZDLGFXPLSA-N
MW363.21 g/mol
LogP3.72
Rot. Bonds5

About methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate

methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate (PubChem CID 5349783) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate
PubChem CID5349783
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C16H15BrN2O3/c1-21-16(20)19-18-10-13-9-14(17)7-8-15(13)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)/b18-10-
InChIKeyPWXOXTWFAGDXIM-ZDLGFXPLSA-N
XLogP3.72
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate (CID 5349783) is methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate is COC(=O)N/N=C\c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate?
The InChIKey is PWXOXTWFAGDXIM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-21-16(20)19-18-10-13-9-14(17)7-8-15(13)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)/b18-10-.
What are the key properties of methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate?
methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate has a molecular weight of 363.21 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 5349783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).