1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one

C9H13N3O — CID 171535034

IUPAC1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one
SMILES[H]/N=C(\C=N\C(C)=C/C)C(=O)N1CC1
InChIInChI=1S/C9H13N3O/c1-3-7(2)11-6-8(10)9(13)12-4-5-12/h3,6,10H,4-5H2,1-2H3/b7-3-,10-8+,11-6+
InChIKeyANMPNKHKVVRRRE-NRUPKJHMSA-N
MW179.22 g/mol
LogP0.84
Rot. Bonds3

About 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one

1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one (PubChem CID 171535034) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one
PubChem CID171535034
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one
SMILES[H]/N=C(\C=N\C(C)=C/C)C(=O)N1CC1
InChIInChI=1S/C9H13N3O/c1-3-7(2)11-6-8(10)9(13)12-4-5-12/h3,6,10H,4-5H2,1-2H3/b7-3-,10-8+,11-6+
InChIKeyANMPNKHKVVRRRE-NRUPKJHMSA-N
XLogP0.84
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one?
The IUPAC name of 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one (CID 171535034) is 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one.
What is the SMILES notation for 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one?
The canonical SMILES for 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one is [H]/N=C(\C=N\C(C)=C/C)C(=O)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one?
The InChIKey is ANMPNKHKVVRRRE-NRUPKJHMSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-7(2)11-6-8(10)9(13)12-4-5-12/h3,6,10H,4-5H2,1-2H3/b7-3-,10-8+,11-6+.
What are the key properties of 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one?
1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one has a molecular weight of 179.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-3-[(Z)-but-2-en-2-yl]imino-2-iminopropan-1-one is sourced from PubChem (CID 171535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).