2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide

C14H15N3O3 — CID 172986202

IUPAC2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide
SMILESC[NH+]([O-])c1ccc(/C(=N/O)c2cccnc2)cc1CO
InChIInChI=1S/C14H15N3O3/c1-17(20)13-5-4-10(7-12(13)9-18)14(16-19)11-3-2-6-15-8-11/h2-8,17-19H,9H2,1H3/b16-14-
InChIKeyRRSDBCPTGKYDSN-PEZBUJJGSA-N
MW273.29 g/mol
LogP0.44
Rot. Bonds4

About 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide

2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide (PubChem CID 172986202) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide
PubChem CID172986202
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide
SMILESC[NH+]([O-])c1ccc(/C(=N/O)c2cccnc2)cc1CO
InChIInChI=1S/C14H15N3O3/c1-17(20)13-5-4-10(7-12(13)9-18)14(16-19)11-3-2-6-15-8-11/h2-8,17-19H,9H2,1H3/b16-14-
InChIKeyRRSDBCPTGKYDSN-PEZBUJJGSA-N
XLogP0.44
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[pyridin-3-yl(pyridin-4-yl)methylidene]hydroxylamine
CID 137097951
N-[pyridin-2-yl(pyridin-3-yl)methylidene]hydroxylamine
CID 137225687
N-[[2-[(4-methylphenyl)methyl]phenyl]-pyridin-3-ylmethylidene]hydroxylamine
CID 88606165
N,N-diethyl-N'-hydroxypyridine-3-carboximidamide
CID 57189340
4-chloro-N-[2-[4-[(E)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]phenyl]ethyl]benzenesulfonamide
CID 10364563
(2-methyl-5-pyridin-3-ylphenyl)methanol
CID 153475584
2-[(Z)-[(4-chlorophenyl)-pyridin-3-ylmethylidene]amino]oxyethyl-dimethylazanium
CID 7038310
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
(E)-1-pyridin-3-yl-N-[(E)-1-pyridin-3-ylethylideneamino]ethanimine
CID 5405316
1-(3,4-dimethoxyphenyl)-N-(2-phenylethoxy)-1-pyridin-3-ylmethanimine
CID 173361338
N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 23724221
(Z)-N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 15144858

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide?
The IUPAC name of 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide (CID 172986202) is 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide?
The canonical SMILES for 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide is C[NH+]([O-])c1ccc(/C(=N/O)c2cccnc2)cc1CO.
What is the InChIKey of 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide?
The InChIKey is RRSDBCPTGKYDSN-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17(20)13-5-4-10(7-12(13)9-18)14(16-19)11-3-2-6-15-8-11/h2-8,17-19H,9H2,1H3/b16-14-.
What are the key properties of 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide?
2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide has a molecular weight of 273.29 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(Z)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]-N-methylbenzeneamine oxide is sourced from PubChem (CID 172986202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).