ethyl N-(3-iminobutan-2-ylidene)carbamate

C7H12N2O2 — CID 123801779

IUPACethyl N-(3-iminobutan-2-ylidene)carbamate
SMILES[H]/N=C(\C)C(C)=NC(=O)OCC
InChIInChI=1S/C7H12N2O2/c1-4-11-7(10)9-6(3)5(2)8/h8H,4H2,1-3H3/b8-5+,9-6?
InChIKeyUKEAOLLZLCFECC-HTOVJBQOSA-N
MW156.18 g/mol
LogP1.64
Rot. Bonds2

About ethyl N-(3-iminobutan-2-ylidene)carbamate

ethyl N-(3-iminobutan-2-ylidene)carbamate (PubChem CID 123801779) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl N-(3-iminobutan-2-ylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(3-iminobutan-2-ylidene)carbamate
PubChem CID123801779
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Nameethyl N-(3-iminobutan-2-ylidene)carbamate
SMILES[H]/N=C(\C)C(C)=NC(=O)OCC
InChIInChI=1S/C7H12N2O2/c1-4-11-7(10)9-6(3)5(2)8/h8H,4H2,1-3H3/b8-5+,9-6?
InChIKeyUKEAOLLZLCFECC-HTOVJBQOSA-N
XLogP1.64
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-propan-2-ylidenecarbamate
CID 21326240
ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate
CID 123469794
ethyl N-butan-2-ylidenecarbamate
CID 174248943

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-iminobutan-2-ylidene)carbamate?
The IUPAC name of ethyl N-(3-iminobutan-2-ylidene)carbamate (CID 123801779) is ethyl N-(3-iminobutan-2-ylidene)carbamate.
What is the SMILES notation for ethyl N-(3-iminobutan-2-ylidene)carbamate?
The canonical SMILES for ethyl N-(3-iminobutan-2-ylidene)carbamate is [H]/N=C(\C)C(C)=NC(=O)OCC.
What is the InChIKey of ethyl N-(3-iminobutan-2-ylidene)carbamate?
The InChIKey is UKEAOLLZLCFECC-HTOVJBQOSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-4-11-7(10)9-6(3)5(2)8/h8H,4H2,1-3H3/b8-5+,9-6?.
What are the key properties of ethyl N-(3-iminobutan-2-ylidene)carbamate?
ethyl N-(3-iminobutan-2-ylidene)carbamate has a molecular weight of 156.18 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-iminobutan-2-ylidene)carbamate is sourced from PubChem (CID 123801779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).