4-iminobutan-2-yl carbamate

C5H10N2O2 — CID 174549383

IUPAC4-iminobutan-2-yl carbamate
SMILES[H]/N=C/CC(C)OC(N)=O
InChIInChI=1S/C5H10N2O2/c1-4(2-3-6)9-5(7)8/h3-4,6H,2H2,1H3,(H2,7,8)/b6-3+
InChIKeyKBMLKHARSRENQA-ZZXKWVIFSA-N
MW130.15 g/mol
LogP0.51
Rot. Bonds3

About 4-iminobutan-2-yl carbamate

4-iminobutan-2-yl carbamate (PubChem CID 174549383) has the molecular formula C5H10N2O2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 4-iminobutan-2-yl carbamate.

Molecular Properties

Compound Name4-iminobutan-2-yl carbamate
PubChem CID174549383
Molecular FormulaC5H10N2O2
Molecular Weight130.15 g/mol
Exact Mass130.07
IUPAC Name4-iminobutan-2-yl carbamate
SMILES[H]/N=C/CC(C)OC(N)=O
InChIInChI=1S/C5H10N2O2/c1-4(2-3-6)9-5(7)8/h3-4,6H,2H2,1H3,(H2,7,8)/b6-3+
InChIKeyKBMLKHARSRENQA-ZZXKWVIFSA-N
XLogP0.51
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iminobutan-2-yl carbamate?
The IUPAC name of 4-iminobutan-2-yl carbamate (CID 174549383) is 4-iminobutan-2-yl carbamate.
What is the SMILES notation for 4-iminobutan-2-yl carbamate?
The canonical SMILES for 4-iminobutan-2-yl carbamate is [H]/N=C/CC(C)OC(N)=O.
What is the InChIKey of 4-iminobutan-2-yl carbamate?
The InChIKey is KBMLKHARSRENQA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C5H10N2O2/c1-4(2-3-6)9-5(7)8/h3-4,6H,2H2,1H3,(H2,7,8)/b6-3+.
What are the key properties of 4-iminobutan-2-yl carbamate?
4-iminobutan-2-yl carbamate has a molecular weight of 130.15 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminobutan-2-yl carbamate is sourced from PubChem (CID 174549383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).