(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide

C13H25N3O4 — CID 172935264

IUPAC(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
SMILESCC1CCC(O/N=[N+](\[O-])N(C)C(C)(C)C)CC1.O=C=O
InChIInChI=1S/C12H25N3O2.CO2/c1-10-6-8-11(9-7-10)17-13-15(16)14(5)12(2,3)4;2-1-3/h10-11H,6-9H2,1-5H3;/b15-13-;
InChIKeyBBWIGXLBNMNDBF-ZDCVYKBASA-N
MW287.36 g/mol
LogP2.52
Rot. Bonds3

About (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide

(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide (PubChem CID 172935264) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide.

Molecular Properties

Compound Name(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
PubChem CID172935264
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide
SMILESCC1CCC(O/N=[N+](\[O-])N(C)C(C)(C)C)CC1.O=C=O
InChIInChI=1S/C12H25N3O2.CO2/c1-10-6-8-11(9-7-10)17-13-15(16)14(5)12(2,3)4;2-1-3/h10-11H,6-9H2,1-5H3;/b15-13-;
InChIKeyBBWIGXLBNMNDBF-ZDCVYKBASA-N
XLogP2.52
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[tert-butyl(methyl)amino]-[(1R,3R)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358237
(E)-[tert-butyl(methyl)amino]-[(1R,3S,4R)-4-carboxy-3-methylcyclohexyl]oxyimino-oxidoazanium
CID 54674746
(Z)-[tert-butyl(methyl)amino]-(4,4-difluorocyclohexyl)oxyimino-oxidoazanium
CID 70675506
(E)-[tert-butyl(methyl)amino]-[(1S,3R)-3-carboxycyclohexyl]oxyimino-oxidoazanium
CID 54674748
(Z)-[tert-butyl(ethyl)amino]-cyclopentyloxyimino-oxidoazanium;carbon dioxide
CID 172983582
(E)-[tert-butyl(methyl)amino]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330716
(E)-[tert-butyl(methyl)amino]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxyimino-oxidoazanium
CID 57330868
(Z)-[tert-butyl(methyl)amino]-[4-[3-[(1-carboxy-2-methylpropyl)carbamoyl]-4-methylpentanoyl]cyclohexyl]oxyimino-oxidoazanium
CID 172943103
(E)-[tert-butyl(2-methoxyethyl)amino]-[(1R,3S)-3-carboxycyclopentyl]oxyimino-oxidoazanium
CID 53358459
N-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]oxypropan-2-imine
CID 21015060
ethane;N-methyl-N-(4-methylcyclohexyl)oxynitrous amide
CID 144507756
2,2-dimethylpropane;methane;methylcyclopropane
CID 161488522

Frequently Asked Questions

What is the IUPAC name of (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide?
The IUPAC name of (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide (CID 172935264) is (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide.
What is the SMILES notation for (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide?
The canonical SMILES for (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide is CC1CCC(O/N=[N+](\[O-])N(C)C(C)(C)C)CC1.O=C=O.
What is the InChIKey of (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide?
The InChIKey is BBWIGXLBNMNDBF-ZDCVYKBASA-N. The full InChI is InChI=1S/C12H25N3O2.CO2/c1-10-6-8-11(9-7-10)17-13-15(16)14(5)12(2,3)4;2-1-3/h10-11H,6-9H2,1-5H3;/b15-13-;.
What are the key properties of (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide?
(Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide has a molecular weight of 287.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[tert-butyl(methyl)amino]-(4-methylcyclohexyl)oxyimino-oxidoazanium;carbon dioxide is sourced from PubChem (CID 172935264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).