(3S)-3-imidazol-1-ylheptane-2,6-dione

C10H14N2O2 — CID 165036024

IUPAC(3S)-3-imidazol-1-ylheptane-2,6-dione
SMILESCC(=O)CC[C@@H](C(C)=O)n1ccnc1
InChIInChI=1S/C10H14N2O2/c1-8(13)3-4-10(9(2)14)12-6-5-11-7-12/h5-7,10H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyBFKOXPDFTFVRGF-JTQLQIEISA-N
MW194.23 g/mol
LogP1.38
Rot. Bonds5

About (3S)-3-imidazol-1-ylheptane-2,6-dione

(3S)-3-imidazol-1-ylheptane-2,6-dione (PubChem CID 165036024) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3S)-3-imidazol-1-ylheptane-2,6-dione.

Molecular Properties

Compound Name(3S)-3-imidazol-1-ylheptane-2,6-dione
PubChem CID165036024
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(3S)-3-imidazol-1-ylheptane-2,6-dione
SMILESCC(=O)CC[C@@H](C(C)=O)n1ccnc1
InChIInChI=1S/C10H14N2O2/c1-8(13)3-4-10(9(2)14)12-6-5-11-7-12/h5-7,10H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyBFKOXPDFTFVRGF-JTQLQIEISA-N
XLogP1.38
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
CID 67157646
2-imidazol-1-yltridecanoic acid
CID 69479791
4-(dimethylamino)-4-imidazol-1-ylbutan-2-one
CID 91478094
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
carbonic acid;1-propan-2-ylimidazole
CID 175084414
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893
2-imidazol-1-ylpropanoic acid
CID 16788764
1-imidazol-1-ylpropyl acetate
CID 126696666
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
benzyl 2-imidazol-1-ylhexanoate
CID 86740497
1-imidazol-1-ylethanol
CID 18366448

Frequently Asked Questions

What is the IUPAC name of (3S)-3-imidazol-1-ylheptane-2,6-dione?
The IUPAC name of (3S)-3-imidazol-1-ylheptane-2,6-dione (CID 165036024) is (3S)-3-imidazol-1-ylheptane-2,6-dione.
What is the SMILES notation for (3S)-3-imidazol-1-ylheptane-2,6-dione?
The canonical SMILES for (3S)-3-imidazol-1-ylheptane-2,6-dione is CC(=O)CC[C@@H](C(C)=O)n1ccnc1.
What is the InChIKey of (3S)-3-imidazol-1-ylheptane-2,6-dione?
The InChIKey is BFKOXPDFTFVRGF-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14N2O2/c1-8(13)3-4-10(9(2)14)12-6-5-11-7-12/h5-7,10H,3-4H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-imidazol-1-ylheptane-2,6-dione?
(3S)-3-imidazol-1-ylheptane-2,6-dione has a molecular weight of 194.23 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-imidazol-1-ylheptane-2,6-dione is sourced from PubChem (CID 165036024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).