1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane

C11H17ClN2O — CID 115100781

IUPAC1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane
SMILESCC1(C)CNCCN(c2ccc(Cl)o2)C1
InChIInChI=1S/C11H17ClN2O/c1-11(2)7-13-5-6-14(8-11)10-4-3-9(12)15-10/h3-4,13H,5-8H2,1-2H3
InChIKeyQELAPFQBDUEORJ-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.37
Rot. Bonds1

About 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane

1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane (PubChem CID 115100781) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane
PubChem CID115100781
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane
SMILESCC1(C)CNCCN(c2ccc(Cl)o2)C1
InChIInChI=1S/C11H17ClN2O/c1-11(2)7-13-5-6-14(8-11)10-4-3-9(12)15-10/h3-4,13H,5-8H2,1-2H3
InChIKeyQELAPFQBDUEORJ-UHFFFAOYSA-N
XLogP2.37
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)piperazine
CID 115101314
4-(5-Chlorofuran-2-yl)-5-(trifluoromethyl)piperazin-2-one
CID 115101436
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101567
1-(5-Chlorofuran-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101699
1-(Furan-2-yl)-1,4-diazepane
CID 63949563
N-(5-chlorofuran-2-yl)piperazine-1-carboxamide
CID 69024726
Ethane;1-(furan-2-yl)-1,4-diazepane
CID 144348409
5-chloro-N-methylfuran-2-amine
CID 154964876
N-tert-butyl-5-chlorofuran-2-amine
CID 167370683
4-(5-Chlorofuran-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100365
4-(5-Chlorofuran-2-yl)-1,4-diazepan-5-one
CID 115100476
4-(Furan-2-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100565

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane?
The IUPAC name of 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane (CID 115100781) is 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane?
The canonical SMILES for 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane is CC1(C)CNCCN(c2ccc(Cl)o2)C1.
What is the InChIKey of 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane?
The InChIKey is QELAPFQBDUEORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-11(2)7-13-5-6-14(8-11)10-4-3-9(12)15-10/h3-4,13H,5-8H2,1-2H3.
What are the key properties of 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane?
1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane has a molecular weight of 228.72 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorofuran-2-yl)-6,6-dimethyl-1,4-diazepane is sourced from PubChem (CID 115100781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).