(NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine

C6H7N5O2 — CID 137286233

IUPAC(NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine
SMILESCc1nc(/C=N/O)nc(/C=N/O)n1
InChIInChI=1S/C6H7N5O2/c1-4-9-5(2-7-12)11-6(10-4)3-8-13/h2-3,12-13H,1H3/b7-2+,8-3+
InChIKeyXUCJNBCRSNOWNK-ZESFLVPWSA-N
MW181.16 g/mol
LogP-0.20
Rot. Bonds2

About (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine

(NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine (PubChem CID 137286233) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine
PubChem CID137286233
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name(NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine
SMILESCc1nc(/C=N/O)nc(/C=N/O)n1
InChIInChI=1S/C6H7N5O2/c1-4-9-5(2-7-12)11-6(10-4)3-8-13/h2-3,12-13H,1H3/b7-2+,8-3+
InChIKeyXUCJNBCRSNOWNK-ZESFLVPWSA-N
XLogP-0.20
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine (CID 137286233) is (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine is Cc1nc(/C=N/O)nc(/C=N/O)n1.
What is the InChIKey of (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine?
The InChIKey is XUCJNBCRSNOWNK-ZESFLVPWSA-N. The full InChI is InChI=1S/C6H7N5O2/c1-4-9-5(2-7-12)11-6(10-4)3-8-13/h2-3,12-13H,1H3/b7-2+,8-3+.
What are the key properties of (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine?
(NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine has a molecular weight of 181.16 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-[(E)-hydroxyiminomethyl]-6-methyl-1,3,5-triazin-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 137286233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).