methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate

C9H8BrN3O5 — CID 3398440

IUPACmethyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H8BrN3O5/c1-18-9(15)12-11-4-5-2-6(13(16)17)3-7(10)8(5)14/h2-4,14H,1H3,(H,12,15)
InChIKeyITFKJUUVKOMWNW-UHFFFAOYSA-N
MW318.08 g/mol
LogP1.75
Rot. Bonds3

About methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate

methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate (PubChem CID 3398440) has the molecular formula C9H8BrN3O5 and a molecular weight of 318.08 g/mol. Its IUPAC name is methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
PubChem CID3398440
Molecular FormulaC9H8BrN3O5
Molecular Weight318.08 g/mol
Exact Mass316.96
IUPAC Namemethyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H8BrN3O5/c1-18-9(15)12-11-4-5-2-6(13(16)17)3-7(10)8(5)14/h2-4,14H,1H3,(H,12,15)
InChIKeyITFKJUUVKOMWNW-UHFFFAOYSA-N
XLogP1.75
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.08
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate (CID 3398440) is methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate is COC(=O)NN=Cc1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The InChIKey is ITFKJUUVKOMWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O5/c1-18-9(15)12-11-4-5-2-6(13(16)17)3-7(10)8(5)14/h2-4,14H,1H3,(H,12,15).
What are the key properties of methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate has a molecular weight of 318.08 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 3398440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).