2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol

C9H10N2O5 — CID 136911315

IUPAC2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
SMILESCCOc1cc(/C=N\O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H10N2O5/c1-2-16-8-4-6(5-10-13)3-7(9(8)12)11(14)15/h3-5,12-13H,2H2,1H3/b10-5-
InChIKeyALHAIRVVIBXYHP-YHYXMXQVSA-N
MW226.19 g/mol
LogP1.51
Rot. Bonds4

About 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol

2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol (PubChem CID 136911315) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
PubChem CID136911315
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
SMILESCCOc1cc(/C=N\O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H10N2O5/c1-2-16-8-4-6(5-10-13)3-7(9(8)12)11(14)15/h3-5,12-13H,2H2,1H3/b10-5-
InChIKeyALHAIRVVIBXYHP-YHYXMXQVSA-N
XLogP1.51
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
2-ethoxy-4-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 137059492
2-ethoxy-6-nitro-4-(phenyliminomethyl)phenol
CID 137059464
2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
CID 136786717
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
(NZ)-N-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873760
4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxy-6-nitrophenol
CID 135685288
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol?
The IUPAC name of 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol (CID 136911315) is 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol.
What is the SMILES notation for 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol?
The canonical SMILES for 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol is CCOc1cc(/C=N\O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol?
The InChIKey is ALHAIRVVIBXYHP-YHYXMXQVSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-2-16-8-4-6(5-10-13)3-7(9(8)12)11(14)15/h3-5,12-13H,2H2,1H3/b10-5-.
What are the key properties of 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol?
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol has a molecular weight of 226.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol is sourced from PubChem (CID 136911315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).