(3R)-3-(propan-2-ylideneamino)butan-2-one

C7H13NO — CID 143694468

IUPAC(3R)-3-(propan-2-ylideneamino)butan-2-one
SMILESCC(=O)[C@@H](C)N=C(C)C
InChIInChI=1S/C7H13NO/c1-5(2)8-6(3)7(4)9/h6H,1-4H3/t6-/m1/s1
InChIKeyCOJXJMNMIDTIBT-ZCFIWIBFSA-N
MW127.19 g/mol
LogP1.44
Rot. Bonds2

About (3R)-3-(propan-2-ylideneamino)butan-2-one

(3R)-3-(propan-2-ylideneamino)butan-2-one (PubChem CID 143694468) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (3R)-3-(propan-2-ylideneamino)butan-2-one.

Molecular Properties

Compound Name(3R)-3-(propan-2-ylideneamino)butan-2-one
PubChem CID143694468
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(3R)-3-(propan-2-ylideneamino)butan-2-one
SMILESCC(=O)[C@@H](C)N=C(C)C
InChIInChI=1S/C7H13NO/c1-5(2)8-6(3)7(4)9/h6H,1-4H3/t6-/m1/s1
InChIKeyCOJXJMNMIDTIBT-ZCFIWIBFSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3R)-3-(propan-2-ylideneamino)butan-2-one?
The IUPAC name of (3R)-3-(propan-2-ylideneamino)butan-2-one (CID 143694468) is (3R)-3-(propan-2-ylideneamino)butan-2-one.
What is the SMILES notation for (3R)-3-(propan-2-ylideneamino)butan-2-one?
The canonical SMILES for (3R)-3-(propan-2-ylideneamino)butan-2-one is CC(=O)[C@@H](C)N=C(C)C.
What is the InChIKey of (3R)-3-(propan-2-ylideneamino)butan-2-one?
The InChIKey is COJXJMNMIDTIBT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H13NO/c1-5(2)8-6(3)7(4)9/h6H,1-4H3/t6-/m1/s1.
What are the key properties of (3R)-3-(propan-2-ylideneamino)butan-2-one?
(3R)-3-(propan-2-ylideneamino)butan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(propan-2-ylideneamino)butan-2-one is sourced from PubChem (CID 143694468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).