ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate

C7H13N3O2 — CID 123469794

IUPACethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate
SMILES[H]/N=C(\N)C(CC)=NC(=O)OCC
InChIInChI=1S/C7H13N3O2/c1-3-5(6(8)9)10-7(11)12-4-2/h3-4H2,1-2H3,(H3,8,9)
InChIKeyNBMYIRBGITXAKI-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.93
Rot. Bonds3

About ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate

ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate (PubChem CID 123469794) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate.

Molecular Properties

Compound Nameethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate
PubChem CID123469794
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Nameethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate
SMILES[H]/N=C(\N)C(CC)=NC(=O)OCC
InChIInChI=1S/C7H13N3O2/c1-3-5(6(8)9)10-7(11)12-4-2/h3-4H2,1-2H3,(H3,8,9)
InChIKeyNBMYIRBGITXAKI-UHFFFAOYSA-N
XLogP0.93
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (NZ)-N-(1-aminopropylidene)carbamate
CID 13420729
ethyl N-(3-iminobutan-2-ylidene)carbamate
CID 123801779
ethyl N-(1-amino-1-methyliminobutan-2-ylidene)carbamate
CID 123948357

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate?
The IUPAC name of ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate (CID 123469794) is ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate.
What is the SMILES notation for ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate?
The canonical SMILES for ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate is [H]/N=C(\N)C(CC)=NC(=O)OCC.
What is the InChIKey of ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate?
The InChIKey is NBMYIRBGITXAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-5(6(8)9)10-7(11)12-4-2/h3-4H2,1-2H3,(H3,8,9).
What are the key properties of ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate?
ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate has a molecular weight of 171.20 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-amino-1-iminobutan-2-ylidene)carbamate is sourced from PubChem (CID 123469794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).