4-[di(imidazol-1-yl)amino]cyclohexan-1-one

C12H15N5O — CID 138676571

IUPAC4-[di(imidazol-1-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(n2ccnc2)n2ccnc2)CC1
InChIInChI=1S/C12H15N5O/c18-12-3-1-11(2-4-12)17(15-7-5-13-9-15)16-8-6-14-10-16/h5-11H,1-4H2
InChIKeyCCBNZFDRTLQJBG-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.99
Rot. Bonds3

About 4-[di(imidazol-1-yl)amino]cyclohexan-1-one

4-[di(imidazol-1-yl)amino]cyclohexan-1-one (PubChem CID 138676571) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 4-[di(imidazol-1-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[di(imidazol-1-yl)amino]cyclohexan-1-one
PubChem CID138676571
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name4-[di(imidazol-1-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(n2ccnc2)n2ccnc2)CC1
InChIInChI=1S/C12H15N5O/c18-12-3-1-11(2-4-12)17(15-7-5-13-9-15)16-8-6-14-10-16/h5-11H,1-4H2
InChIKeyCCBNZFDRTLQJBG-UHFFFAOYSA-N
XLogP0.99
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[di(imidazol-1-yl)amino]cyclohexan-1-one?
The IUPAC name of 4-[di(imidazol-1-yl)amino]cyclohexan-1-one (CID 138676571) is 4-[di(imidazol-1-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[di(imidazol-1-yl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[di(imidazol-1-yl)amino]cyclohexan-1-one is O=C1CCC(N(n2ccnc2)n2ccnc2)CC1.
What is the InChIKey of 4-[di(imidazol-1-yl)amino]cyclohexan-1-one?
The InChIKey is CCBNZFDRTLQJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c18-12-3-1-11(2-4-12)17(15-7-5-13-9-15)16-8-6-14-10-16/h5-11H,1-4H2.
What are the key properties of 4-[di(imidazol-1-yl)amino]cyclohexan-1-one?
4-[di(imidazol-1-yl)amino]cyclohexan-1-one has a molecular weight of 245.29 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(imidazol-1-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 138676571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).