[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate

C14H10N2O5 — CID 23822226

IUPAC[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=NO)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O5/c17-14(11-3-5-12(6-4-11)16(19)20)21-13-7-1-10(2-8-13)9-15-18/h1-9,18H
InChIKeyYGRNKYIXRFGZEY-UHFFFAOYSA-N
MW286.24 g/mol
LogP2.62
Rot. Bonds4

About [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate

[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate (PubChem CID 23822226) has the molecular formula C14H10N2O5 and a molecular weight of 286.24 g/mol. Its IUPAC name is [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
PubChem CID23822226
Molecular FormulaC14H10N2O5
Molecular Weight286.24 g/mol
Exact Mass286.06
IUPAC Name[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
SMILESO=C(Oc1ccc(C=NO)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N2O5/c17-14(11-3-5-12(6-4-11)16(19)20)21-13-7-1-10(2-8-13)9-15-18/h1-9,18H
InChIKeyYGRNKYIXRFGZEY-UHFFFAOYSA-N
XLogP2.62
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
[4-[(Z)-hydroxyiminomethyl]phenyl] 4-methoxybenzoate
CID 5415416
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
[4-[(E)-hydroxyiminomethyl]phenyl] 4-ethoxybenzoate
CID 177398517
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126077216
[4-[(E)-[[2-(3,5-dimethylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 19661644
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
[4-[2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 4-nitrobenzoate
CID 3664919
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate?
The IUPAC name of [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate (CID 23822226) is [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate is O=C(Oc1ccc(C=NO)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate?
The InChIKey is YGRNKYIXRFGZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O5/c17-14(11-3-5-12(6-4-11)16(19)20)21-13-7-1-10(2-8-13)9-15-18/h1-9,18H.
What are the key properties of [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate?
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate has a molecular weight of 286.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 23822226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).