3-iminopentan-2-one

C5H9NO — CID 59346761

IUPAC3-iminopentan-2-one
SMILES[H]/N=C(\CC)C(C)=O
InChIInChI=1S/C5H9NO/c1-3-5(6)4(2)7/h6H,3H2,1-2H3/b6-5+
InChIKeyKDSIXNSIVMXZNK-AATRIKPKSA-N
MW99.13 g/mol
LogP1.01
Rot. Bonds2

About 3-iminopentan-2-one

3-iminopentan-2-one (PubChem CID 59346761) has the molecular formula C5H9NO and a molecular weight of 99.13 g/mol. Its IUPAC name is 3-iminopentan-2-one.

Molecular Properties

Compound Name3-iminopentan-2-one
PubChem CID59346761
Molecular FormulaC5H9NO
Molecular Weight99.13 g/mol
Exact Mass99.07
IUPAC Name3-iminopentan-2-one
SMILES[H]/N=C(\CC)C(C)=O
InChIInChI=1S/C5H9NO/c1-3-5(6)4(2)7/h6H,3H2,1-2H3/b6-5+
InChIKeyKDSIXNSIVMXZNK-AATRIKPKSA-N
XLogP1.01
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.13
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-iminopentan-2-one?
The IUPAC name of 3-iminopentan-2-one (CID 59346761) is 3-iminopentan-2-one.
What is the SMILES notation for 3-iminopentan-2-one?
The canonical SMILES for 3-iminopentan-2-one is [H]/N=C(\CC)C(C)=O.
What is the InChIKey of 3-iminopentan-2-one?
The InChIKey is KDSIXNSIVMXZNK-AATRIKPKSA-N. The full InChI is InChI=1S/C5H9NO/c1-3-5(6)4(2)7/h6H,3H2,1-2H3/b6-5+.
What are the key properties of 3-iminopentan-2-one?
3-iminopentan-2-one has a molecular weight of 99.13 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminopentan-2-one is sourced from PubChem (CID 59346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).