methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate

C9H8BrClN2O3 — CID 135613521

IUPACmethyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H8BrClN2O3/c1-16-9(15)13-12-4-5-2-6(10)3-7(11)8(5)14/h2-4,14H,1H3,(H,13,15)/b12-4+
InChIKeyVFTQRXSMDLHFBQ-UUILKARUSA-N
MW307.53 g/mol
LogP2.50
Rot. Bonds2

About methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate

methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate (PubChem CID 135613521) has the molecular formula C9H8BrClN2O3 and a molecular weight of 307.53 g/mol. Its IUPAC name is methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate
PubChem CID135613521
Molecular FormulaC9H8BrClN2O3
Molecular Weight307.53 g/mol
Exact Mass305.94
IUPAC Namemethyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H8BrClN2O3/c1-16-9(15)13-12-4-5-2-6(10)3-7(11)8(5)14/h2-4,14H,1H3,(H,13,15)/b12-4+
InChIKeyVFTQRXSMDLHFBQ-UUILKARUSA-N
XLogP2.50
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-bromo-2-fluorophenyl)methylideneamino]carbamate
CID 3569932
3,5-dibromo-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361735
methyl N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 2274594
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135643946
N-[4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]phenyl]propanamide
CID 4054098
methyl N-[(E)-(5-chloro-3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamate
CID 135578366
methyl N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]carbamate
CID 135922579
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131353
N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135643352
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 135679057
methyl N-[(Z)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate
CID 135783700
3-bromo-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 5196693

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate (CID 135613521) is methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate is COC(=O)N/N=C/c1cc(Br)cc(Cl)c1O.
What is the InChIKey of methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate?
The InChIKey is VFTQRXSMDLHFBQ-UUILKARUSA-N. The full InChI is InChI=1S/C9H8BrClN2O3/c1-16-9(15)13-12-4-5-2-6(10)3-7(11)8(5)14/h2-4,14H,1H3,(H,13,15)/b12-4+.
What are the key properties of methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate?
methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate has a molecular weight of 307.53 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 135613521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).