(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one

C11H16N2O — CID 93020339

IUPAC(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Cn1ccnc1
InChIInChI=1S/C11H16N2O/c14-11-5-3-1-2-4-10(11)8-13-7-6-12-9-13/h6-7,9-10H,1-5,8H2/t10-/m0/s1
InChIKeyWYLQXPPYMXYHKB-JTQLQIEISA-N
MW192.26 g/mol
LogP2.03
Rot. Bonds2

About (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one

(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one (PubChem CID 93020339) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one.

Molecular Properties

Compound Name(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
PubChem CID93020339
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one
SMILESO=C1CCCCC[C@H]1Cn1ccnc1
InChIInChI=1S/C11H16N2O/c14-11-5-3-1-2-4-10(11)8-13-7-6-12-9-13/h6-7,9-10H,1-5,8H2/t10-/m0/s1
InChIKeyWYLQXPPYMXYHKB-JTQLQIEISA-N
XLogP2.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclooctylmethyl)imidazole
CID 20550238
1-[[(1R,2S)-2-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
CID 118636677
5-fluoro-2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 102411424
[(Z)-[(2R)-2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-(4-chlorophenyl)carbamate
CID 6927345
(2R)-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-one
CID 51669378
(2R)-2-[[(1R)-2-oxocyclohexyl]methyl]cyclohexan-1-one
CID 915648
2-[(1-cyclohexylpyrazol-3-yl)methyl]cycloheptan-1-one
CID 64785748
2-[[4-(imidazol-1-ylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 70051606
[(E)-[2-(imidazol-1-ylmethyl)cyclohexylidene]amino] N-[(3E)-hexa-1,3,5-trien-3-yl]carbamate
CID 143492271
2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
2-(aminomethyl)cycloheptan-1-one
CID 84731152
(NE)-N-[2-(imidazol-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 6183753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one?
The IUPAC name of (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one (CID 93020339) is (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one.
What is the SMILES notation for (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one?
The canonical SMILES for (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one is O=C1CCCCC[C@H]1Cn1ccnc1.
What is the InChIKey of (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one?
The InChIKey is WYLQXPPYMXYHKB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N2O/c14-11-5-3-1-2-4-10(11)8-13-7-6-12-9-13/h6-7,9-10H,1-5,8H2/t10-/m0/s1.
What are the key properties of (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one?
(2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(imidazol-1-ylmethyl)cycloheptan-1-one is sourced from PubChem (CID 93020339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).