methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate

C10H11N3O6 — CID 135401288

IUPACmethyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O6/c1-18-8-4-6(5-11-12-10(15)19-2)3-7(9(8)14)13(16)17/h3-5,14H,1-2H3,(H,12,15)/b11-5+
InChIKeyCJIZAYRSUFWXLX-VZUCSPMQSA-N
MW269.21 g/mol
LogP1.00
Rot. Bonds4

About methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate

methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate (PubChem CID 135401288) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
PubChem CID135401288
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Namemethyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O6/c1-18-8-4-6(5-11-12-10(15)19-2)3-7(9(8)14)13(16)17/h3-5,14H,1-2H3,(H,12,15)/b11-5+
InChIKeyCJIZAYRSUFWXLX-VZUCSPMQSA-N
XLogP1.00
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.00
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

2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 135412189
2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
CID 135608138
[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 135460439
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433345
(E)-N-[(E)-benzylideneamino]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 66572446
1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135552113
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 135949811
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 136116847

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate (CID 135401288) is methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate is COC(=O)N/N=C/c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate?
The InChIKey is CJIZAYRSUFWXLX-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H11N3O6/c1-18-8-4-6(5-11-12-10(15)19-2)3-7(9(8)14)13(16)17/h3-5,14H,1-2H3,(H,12,15)/b11-5+.
What are the key properties of methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate?
methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate has a molecular weight of 269.21 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 135401288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).