ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole

C13H20N2 — CID 176525049

IUPACethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole
SMILESCC.CC(C)C1=Cc2[nH]cnc2C=C=C1.[H][H]
InChIInChI=1S/C11H12N2.C2H6.H2/c1-8(2)9-4-3-5-10-11(6-9)13-7-12-10;1-2;/h4-8H,1-2H3,(H,12,13);1-2H3;1H
InChIKeyPBVCWZRFHMHLBG-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.90
Rot. Bonds1

About ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole

ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole (PubChem CID 176525049) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole.

Molecular Properties

Compound Nameethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole
PubChem CID176525049
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Nameethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole
SMILESCC.CC(C)C1=Cc2[nH]cnc2C=C=C1.[H][H]
InChIInChI=1S/C11H12N2.C2H6.H2/c1-8(2)9-4-3-5-10-11(6-9)13-7-12-10;1-2;/h4-8H,1-2H3,(H,12,13);1-2H3;1H
InChIKeyPBVCWZRFHMHLBG-UHFFFAOYSA-N
XLogP3.90
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 171660115
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CID 170617966
6,6-dimethyl-1H-cyclohepta[d]imidazole;ethane
CID 142263994
4-tert-butyl-5-propan-2-yl-1H-imidazole
CID 59706661
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CID 142113314
molecular hydrogen;6-propan-2-yl-7H-purine
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CID 157410638
CID 157410638
ethane;2-methyl-4-propan-2-yl-1H-pyrrole;molecular hydrogen
CID 177161315
1,6-dihydroimidazo[4,5-d]azepine
CID 68514643
6-bromo-6-methyl-1H-cyclohepta[d]imidazole
CID 143688936
6-tert-butyl-5-propan-2-yl-1H-imidazo[4,5-b]pyridine
CID 130438978
7-butan-2-yl-1H-imidazo[4,5-b]pyridine;molecular hydrogen
CID 144881517

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole?
The IUPAC name of ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole (CID 176525049) is ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole.
What is the SMILES notation for ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole?
The canonical SMILES for ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole is CC.CC(C)C1=Cc2[nH]cnc2C=C=C1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole?
The InChIKey is PBVCWZRFHMHLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C2H6.H2/c1-8(2)9-4-3-5-10-11(6-9)13-7-12-10;1-2;/h4-8H,1-2H3,(H,12,13);1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole?
ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole has a molecular weight of 204.32 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;5-propan-2-yl-3H-cyclohepta[d]imidazole is sourced from PubChem (CID 176525049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).