methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate

C11H13N3O6 — CID 135816495

IUPACmethyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13N3O6/c1-3-20-9-5-7(6-12-13-11(16)19-2)4-8(10(9)15)14(17)18/h4-6,15H,3H2,1-2H3,(H,13,16)/b12-6-
InChIKeyRSDPODYEOYTOHK-SDQBBNPISA-N
MW283.24 g/mol
LogP1.39
Rot. Bonds5

About methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate

methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate (PubChem CID 135816495) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
PubChem CID135816495
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Namemethyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCCOc1cc(/C=N\NC(=O)OC)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13N3O6/c1-3-20-9-5-7(6-12-13-11(16)19-2)4-8(10(9)15)14(17)18/h4-6,15H,3H2,1-2H3,(H,13,16)/b12-6-
InChIKeyRSDPODYEOYTOHK-SDQBBNPISA-N
XLogP1.39
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315
2-(4-bromophenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135579448
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 137156041
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate (CID 135816495) is methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate is CCOc1cc(/C=N\NC(=O)OC)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The InChIKey is RSDPODYEOYTOHK-SDQBBNPISA-N. The full InChI is InChI=1S/C11H13N3O6/c1-3-20-9-5-7(6-12-13-11(16)19-2)4-8(10(9)15)14(17)18/h4-6,15H,3H2,1-2H3,(H,13,16)/b12-6-.
What are the key properties of methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate has a molecular weight of 283.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 135816495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).