(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine

C9H12N6O4 — CID 137300560

IUPAC(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
SMILESCOc1nc(/C(=N/O)[N+](=O)[O-])nc(N2CCCC2)n1
InChIInChI=1S/C9H12N6O4/c1-19-9-11-6(7(13-16)15(17)18)10-8(12-9)14-4-2-3-5-14/h16H,2-5H2,1H3/b13-7-
InChIKeyVNWINJUHLIWBEL-QPEQYQDCSA-N
MW268.23 g/mol
LogP-0.11
Rot. Bonds3

About (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine

(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine (PubChem CID 137300560) has the molecular formula C9H12N6O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
PubChem CID137300560
Molecular FormulaC9H12N6O4
Molecular Weight268.23 g/mol
Exact Mass268.09
IUPAC Name(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
SMILESCOc1nc(/C(=N/O)[N+](=O)[O-])nc(N2CCCC2)n1
InChIInChI=1S/C9H12N6O4/c1-19-9-11-6(7(13-16)15(17)18)10-8(12-9)14-4-2-3-5-14/h16H,2-5H2,1H3/b13-7-
InChIKeyVNWINJUHLIWBEL-QPEQYQDCSA-N
XLogP-0.11
TPSA126.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-Piperidinyl-4-methoxy-6-dinitromethyl-1,3,5-triazine
CID 125485716
2-Dimethylamino-4-methoxy-6-dinitromethyl-1,3,5-triazine
CID 125485936
2-Methoxy-4-(4'-methyl-piperazino)-6-dinitromethyl-1,3,5-triazine
CID 129761946
2-Pyrrolidinyl-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 129771905
2-Methoxy-4-pyrrolidinyl-6-trinitromethyl-1,3,5-triazine
CID 129772274
2-Dimethyl(diethyl)amino-4-methoxy-6-trinitromethyl-1,3,5-triazine
CID 129799339
2-Diethylamino-6-methoxy-4-trinitromethyl-1,3,5-triazine
CID 129799601
(NZ)-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-nitromethylidene]hydroxylamine
CID 137300557
(NZ)-N-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine
CID 137300558
N'-hydroxy-4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazine-2-carboximidamide
CID 3489807
N-Hydroxy-4-methoxy-6-(1-pyrrolidinyl)-1,3,5-triazine-2-carboximidamide
CID 135517564
N-Hydroxy-4-methoxy-6-(pyrrolidin-1-yl)-1,3,5-triazine-2-carboximidamide
CID 135788802

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine (CID 137300560) is (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine is COc1nc(/C(=N/O)[N+](=O)[O-])nc(N2CCCC2)n1.
What is the InChIKey of (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine?
The InChIKey is VNWINJUHLIWBEL-QPEQYQDCSA-N. The full InChI is InChI=1S/C9H12N6O4/c1-19-9-11-6(7(13-16)15(17)18)10-8(12-9)14-4-2-3-5-14/h16H,2-5H2,1H3/b13-7-.
What are the key properties of (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine?
(NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine has a molecular weight of 268.23 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-nitromethylidene]hydroxylamine is sourced from PubChem (CID 137300560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).