3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine

C10H16N4O2-2 — CID 5486308

IUPAC3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine
SMILESCC(=N/[O-])/C(C)=N/CC/N=C(C)/C(C)=N/[O-]
InChIInChI=1S/C10H18N4O2/c1-7(9(3)13-15)11-5-6-12-8(2)10(4)14-16/h15-16H,5-6H2,1-4H3/p-2/b11-7+,12-8+,13-9-,14-10+
InChIKeyWBSLATNQBOWDSO-BFJUMDMWSA-L
MW224.26 g/mol
LogP1.83
Rot. Bonds5

About 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine

3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine (PubChem CID 5486308) has the molecular formula C10H16N4O2-2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine.

Molecular Properties

Compound Name3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine
PubChem CID5486308
Molecular FormulaC10H16N4O2-2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine
SMILESCC(=N/[O-])/C(C)=N/CC/N=C(C)/C(C)=N/[O-]
InChIInChI=1S/C10H18N4O2/c1-7(9(3)13-15)11-5-6-12-8(2)10(4)14-16/h15-16H,5-6H2,1-4H3/p-2/b11-7+,12-8+,13-9-,14-10+
InChIKeyWBSLATNQBOWDSO-BFJUMDMWSA-L
XLogP1.83
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-N-[3-[2-[[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]ethylimino]butan-2-ylidene]hydroxylamine;iron(2+)
CID 135801394
2-N,3-N-bis(3-methoxypropyl)butane-2,3-diimine
CID 11182393
N-[2-[3-(2-acetamidoethylimino)butan-2-ylideneamino]ethyl]acetamide
CID 15723054
(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine
CID 177428528
sodium N-oxidopropan-2-imine
CID 23680170
(NE)-N-(3-pentyliminobutan-2-ylidene)hydroxylamine
CID 177494784
bis(N-[3-(3-aminopropylimino)butan-2-ylidene]hydroxylamine);cobalt(2+)
CID 135459891
2-propyliminopropanoic acid
CID 91004291
2-[2-[2-[(1-amino-1-oxopropan-2-ylidene)amino]ethyldisulfanyl]ethylimino]propanamide
CID 91317389
2-(3-methoxy-3-oxopropyl)iminopropanoic acid
CID 101117453
N-cyano-N'-[2-[1-(cyanoamino)ethylideneamino]ethyl]ethanimidamide
CID 110191303
copper (Z)-4-[2-[[(Z)-4-sulfidopent-3-en-2-ylidene]amino]ethylimino]pent-2-ene-2-thiolate
CID 6432420

Frequently Asked Questions

What is the IUPAC name of 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine?
The IUPAC name of 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine (CID 5486308) is 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine.
What is the SMILES notation for 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine?
The canonical SMILES for 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine is CC(=N/[O-])/C(C)=N/CC/N=C(C)/C(C)=N/[O-].
What is the InChIKey of 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine?
The InChIKey is WBSLATNQBOWDSO-BFJUMDMWSA-L. The full InChI is InChI=1S/C10H18N4O2/c1-7(9(3)13-15)11-5-6-12-8(2)10(4)14-16/h15-16H,5-6H2,1-4H3/p-2/b11-7+,12-8+,13-9-,14-10+.
What are the key properties of 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine?
3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine has a molecular weight of 224.26 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine is sourced from PubChem (CID 5486308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).