ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate

C9H17N3O3 — CID 15757920

IUPACethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(CC)/C(C)=N/OC
InChIInChI=1S/C9H17N3O3/c1-5-8(7(3)12-14-4)10-11-9(13)15-6-2/h5-6H2,1-4H3,(H,11,13)/b10-8+,12-7+
InChIKeyYNZWSULPAQYNTM-VIFQAHHHSA-N
MW215.25 g/mol
LogP1.52
Rot. Bonds5

About ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate

ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate (PubChem CID 15757920) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate
PubChem CID15757920
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Nameethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(CC)/C(C)=N/OC
InChIInChI=1S/C9H17N3O3/c1-5-8(7(3)12-14-4)10-11-9(13)15-6-2/h5-6H2,1-4H3,(H,11,13)/b10-8+,12-7+
InChIKeyYNZWSULPAQYNTM-VIFQAHHHSA-N
XLogP1.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate (CID 15757920) is ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate is CCOC(=O)N/N=C(CC)/C(C)=N/OC.
What is the InChIKey of ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate?
The InChIKey is YNZWSULPAQYNTM-VIFQAHHHSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-5-8(7(3)12-14-4)10-11-9(13)15-6-2/h5-6H2,1-4H3,(H,11,13)/b10-8+,12-7+.
What are the key properties of ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate?
ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate has a molecular weight of 215.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[(2E)-2-methoxyiminopentan-3-ylidene]amino]carbamate is sourced from PubChem (CID 15757920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).