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

C9H9N3O5 — CID 3681346

IUPACmethyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H9N3O5/c1-17-9(14)11-10-5-6-4-7(12(15)16)2-3-8(6)13/h2-5,13H,1H3,(H,11,14)
InChIKeyAYTAMGBUAXHVMF-UHFFFAOYSA-N
MW239.19 g/mol
LogP0.99
Rot. Bonds3

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

methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate (PubChem CID 3681346) has the molecular formula C9H9N3O5 and a molecular weight of 239.19 g/mol. Its IUPAC name is methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
PubChem CID3681346
Molecular FormulaC9H9N3O5
Molecular Weight239.19 g/mol
Exact Mass239.05
IUPAC Namemethyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
SMILESCOC(=O)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H9N3O5/c1-17-9(14)11-10-5-6-4-7(12(15)16)2-3-8(6)13/h2-5,13H,1H3,(H,11,14)
InChIKeyAYTAMGBUAXHVMF-UHFFFAOYSA-N
XLogP0.99
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.99
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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Related Compounds

2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
2-cyano-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135715830
2-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137180707
4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
5-chloro-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 4134120
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
1-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-nitroguanidine
CID 135444892

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate (CID 3681346) is methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate is COC(=O)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
The InChIKey is AYTAMGBUAXHVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O5/c1-17-9(14)11-10-5-6-4-7(12(15)16)2-3-8(6)13/h2-5,13H,1H3,(H,11,14).
What are the key properties of methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate?
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate has a molecular weight of 239.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate is sourced from PubChem (CID 3681346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).