N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine

C4H6N4O4 — CID 57038611

IUPACN-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine
SMILESO=NCC(=NO)C(CN=O)N=O
InChIInChI=1S/C4H6N4O4/c9-5-1-3(7-11)4(8-12)2-6-10/h3,12H,1-2H2
InChIKeyCNEMHIAXLAFLGX-UHFFFAOYSA-N
MW174.12 g/mol
LogP0.48
Rot. Bonds6

About N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine

N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine (PubChem CID 57038611) has the molecular formula C4H6N4O4 and a molecular weight of 174.12 g/mol. Its IUPAC name is N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine
PubChem CID57038611
Molecular FormulaC4H6N4O4
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC NameN-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine
SMILESO=NCC(=NO)C(CN=O)N=O
InChIInChI=1S/C4H6N4O4/c9-5-1-3(7-11)4(8-12)2-6-10/h3,12H,1-2H2
InChIKeyCNEMHIAXLAFLGX-UHFFFAOYSA-N
XLogP0.48
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine?
The IUPAC name of N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine (CID 57038611) is N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine.
What is the SMILES notation for N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine?
The canonical SMILES for N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine is O=NCC(=NO)C(CN=O)N=O.
What is the InChIKey of N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine?
The InChIKey is CNEMHIAXLAFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O4/c9-5-1-3(7-11)4(8-12)2-6-10/h3,12H,1-2H2.
What are the key properties of N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine?
N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine has a molecular weight of 174.12 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine is sourced from PubChem (CID 57038611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).