[(E)-1-aminopropan-2-ylideneamino] carbamate

C4H9N3O2 — CID 167057601

IUPAC[(E)-1-aminopropan-2-ylideneamino] carbamate
SMILESC/C(CN)=N\OC(N)=O
InChIInChI=1S/C4H9N3O2/c1-3(2-5)7-9-4(6)8/h2,5H2,1H3,(H2,6,8)/b7-3+
InChIKeyVRPWFXOUFCQMJM-XVNBXDOJSA-N
MW131.13 g/mol
LogP-0.58
Rot. Bonds2

About [(E)-1-aminopropan-2-ylideneamino] carbamate

[(E)-1-aminopropan-2-ylideneamino] carbamate (PubChem CID 167057601) has the molecular formula C4H9N3O2 and a molecular weight of 131.13 g/mol. Its IUPAC name is [(E)-1-aminopropan-2-ylideneamino] carbamate.

Molecular Properties

Compound Name[(E)-1-aminopropan-2-ylideneamino] carbamate
PubChem CID167057601
Molecular FormulaC4H9N3O2
Molecular Weight131.13 g/mol
Exact Mass131.07
IUPAC Name[(E)-1-aminopropan-2-ylideneamino] carbamate
SMILESC/C(CN)=N\OC(N)=O
InChIInChI=1S/C4H9N3O2/c1-3(2-5)7-9-4(6)8/h2,5H2,1H3,(H2,6,8)/b7-3+
InChIKeyVRPWFXOUFCQMJM-XVNBXDOJSA-N
XLogP-0.58
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-1-aminopropan-2-ylideneamino] carbamate?
The IUPAC name of [(E)-1-aminopropan-2-ylideneamino] carbamate (CID 167057601) is [(E)-1-aminopropan-2-ylideneamino] carbamate.
What is the SMILES notation for [(E)-1-aminopropan-2-ylideneamino] carbamate?
The canonical SMILES for [(E)-1-aminopropan-2-ylideneamino] carbamate is C/C(CN)=N\OC(N)=O.
What is the InChIKey of [(E)-1-aminopropan-2-ylideneamino] carbamate?
The InChIKey is VRPWFXOUFCQMJM-XVNBXDOJSA-N. The full InChI is InChI=1S/C4H9N3O2/c1-3(2-5)7-9-4(6)8/h2,5H2,1H3,(H2,6,8)/b7-3+.
What are the key properties of [(E)-1-aminopropan-2-ylideneamino] carbamate?
[(E)-1-aminopropan-2-ylideneamino] carbamate has a molecular weight of 131.13 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-aminopropan-2-ylideneamino] carbamate is sourced from PubChem (CID 167057601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).