(1E)-N-hexoxy-2-oxoethanimidoyl cyanide

C9H14N2O2 — CID 173232648

IUPAC(1E)-N-hexoxy-2-oxoethanimidoyl cyanide
SMILESCCCCCCO/N=C(\C#N)C=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-6-13-11-9(7-10)8-12/h8H,2-6H2,1H3/b11-9+
InChIKeyCQMFCMCRSIZKTB-PKNBQFBNSA-N
MW182.22 g/mol
LogP1.66
Rot. Bonds7

About (1E)-N-hexoxy-2-oxoethanimidoyl cyanide

(1E)-N-hexoxy-2-oxoethanimidoyl cyanide (PubChem CID 173232648) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1E)-N-hexoxy-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-hexoxy-2-oxoethanimidoyl cyanide
PubChem CID173232648
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(1E)-N-hexoxy-2-oxoethanimidoyl cyanide
SMILESCCCCCCO/N=C(\C#N)C=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-6-13-11-9(7-10)8-12/h8H,2-6H2,1H3/b11-9+
InChIKeyCQMFCMCRSIZKTB-PKNBQFBNSA-N
XLogP1.66
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hexoxypropan-2-imine;N-pentoxypropan-2-imine
CID 91028134
2-decoxyguanidine
CID 154161085
2-dodecoxyguanidine
CID 158305776
N-pentoxybenzenecarboximidoyl cyanide
CID 175114895
2-cyanoprop-2-enoic acid;octyl nitrite
CID 174488105
(E)-N-pentoxypentan-1-imine
CID 18714719
(E)-N,N'-dihexoxyethane-1,2-diimine
CID 174854419
henicosanoyl cyanide
CID 54273514
hexadecyl 2-oxoacetate
CID 18914773
octadecyl 2-oxoacetate
CID 18914774
tetradecyl 2-oxoacetate
CID 23031051
octyl 2-oxoacetate
CID 19834511

Frequently Asked Questions

What is the IUPAC name of (1E)-N-hexoxy-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-N-hexoxy-2-oxoethanimidoyl cyanide (CID 173232648) is (1E)-N-hexoxy-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-hexoxy-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-N-hexoxy-2-oxoethanimidoyl cyanide is CCCCCCO/N=C(\C#N)C=O.
What is the InChIKey of (1E)-N-hexoxy-2-oxoethanimidoyl cyanide?
The InChIKey is CQMFCMCRSIZKTB-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-5-6-13-11-9(7-10)8-12/h8H,2-6H2,1H3/b11-9+.
What are the key properties of (1E)-N-hexoxy-2-oxoethanimidoyl cyanide?
(1E)-N-hexoxy-2-oxoethanimidoyl cyanide has a molecular weight of 182.22 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-hexoxy-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 173232648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).