N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine

C9H12N3O2- — CID 50920970

IUPACN-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine
SMILESCC(=N[O-])C1=CC=CC(C(C)=NO)N1
InChIInChI=1S/C9H13N3O2/c1-6(11-13)8-4-3-5-9(10-8)7(2)12-14/h3-5,8,10,13-14H,1-2H3/p-1
InChIKeyIDTSZPRFBSQSEK-UHFFFAOYSA-M
MW194.21 g/mol
LogP1.21
Rot. Bonds2

About N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine

N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine (PubChem CID 50920970) has the molecular formula C9H12N3O2- and a molecular weight of 194.21 g/mol. Its IUPAC name is N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine
PubChem CID50920970
Molecular FormulaC9H12N3O2-
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC NameN-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine
SMILESCC(=N[O-])C1=CC=CC(C(C)=NO)N1
InChIInChI=1S/C9H13N3O2/c1-6(11-13)8-4-3-5-9(10-8)7(2)12-14/h3-5,8,10,13-14H,1-2H3/p-1
InChIKeyIDTSZPRFBSQSEK-UHFFFAOYSA-M
XLogP1.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine?
The IUPAC name of N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine (CID 50920970) is N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine?
The canonical SMILES for N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine is CC(=N[O-])C1=CC=CC(C(C)=NO)N1.
What is the InChIKey of N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine?
The InChIKey is IDTSZPRFBSQSEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N3O2/c1-6(11-13)8-4-3-5-9(10-8)7(2)12-14/h3-5,8,10,13-14H,1-2H3/p-1.
What are the key properties of N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine?
N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine has a molecular weight of 194.21 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(C-methyl-N-oxidocarbonimidoyl)-1,2-dihydropyridin-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 50920970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).