(1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide

C7H12N4O2 — CID 137121570

IUPAC(1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide
SMILESCCC(C)O/N=C(C#N)\C(N)=N/O
InChIInChI=1S/C7H12N4O2/c1-3-5(2)13-11-6(4-8)7(9)10-12/h5,12H,3H2,1-2H3,(H2,9,10)/b11-6-
InChIKeyILDWDJOHKNKEKA-WDZFZDKYSA-N
MW184.20 g/mol
LogP0.43
Rot. Bonds4

About (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide

(1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide (PubChem CID 137121570) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide
PubChem CID137121570
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide
SMILESCCC(C)O/N=C(C#N)\C(N)=N/O
InChIInChI=1S/C7H12N4O2/c1-3-5(2)13-11-6(4-8)7(9)10-12/h5,12H,3H2,1-2H3,(H2,9,10)/b11-6-
InChIKeyILDWDJOHKNKEKA-WDZFZDKYSA-N
XLogP0.43
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-2-hydroxyimino-N-pentan-3-yloxyethanimidoyl cyanide
CID 137121555
2-amino-2-hydroxyimino-N-(2-methylbutoxy)ethanimidoyl cyanide
CID 137121543
2-amino-2-oxo-N-propan-2-yloxyethanimidoyl cyanide
CID 71438651
3-butan-2-yloxy-N'-hydroxypropanimidamide
CID 60904690
(1E,2Z)-2-amino-2-hydroxyimino-N-(4-methylphenyl)sulfanyloxyethanimidoyl cyanide;methanethiol
CID 162357816
2-butan-2-yloxy-N'-hydroxyethanimidamide
CID 76883223
ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
CID 88659258
5-butan-2-yloxy-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063336
butan-2-yl 2,2-dicyanoacetate
CID 88779667
butan-2-yl 2-cyano-2-nitrosoacetate
CID 56623635
3-amino-3-hydroxyimino-2-propan-2-yloxyiminopropanamide
CID 137231110

Frequently Asked Questions

What is the IUPAC name of (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide?
The IUPAC name of (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide (CID 137121570) is (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide.
What is the SMILES notation for (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide?
The canonical SMILES for (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide is CCC(C)O/N=C(C#N)\C(N)=N/O.
What is the InChIKey of (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide?
The InChIKey is ILDWDJOHKNKEKA-WDZFZDKYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-3-5(2)13-11-6(4-8)7(9)10-12/h5,12H,3H2,1-2H3,(H2,9,10)/b11-6-.
What are the key properties of (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide?
(1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide has a molecular weight of 184.20 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2E)-2-amino-N-butan-2-yloxy-2-hydroxyiminoethanimidoyl cyanide is sourced from PubChem (CID 137121570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).